2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide

C69H100BBrN4O11S2 — CID 167534692

IUPAC2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide
SMILESCC(C)c1cc(Br)cc(C(C)C)c1CC(=O)O.CC(C)c1cc(C2CC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CC(C)c1cc(C2CC2)cc(C(C)C)c1CC(=O)O.CN(C)Cc1ccc(S(N)(=O)=O)cc1.OB(O)C1CC1
InChIInChI=1S/C26H36N2O3S.C17H24O2.C14H19BrO2.C9H14N2O2S.C3H7BO2/c1-17(2)23-13-21(20-9-10-20)14-24(18(3)4)25(23)15-26(29)27-32(30,31)22-11-7-19(8-12-22)16-28(5)6;1-10(2)14-7-13(12-5-6-12)8-15(11(3)4)16(14)9-17(18)19;1-8(2)11-5-10(15)6-12(9(3)4)13(11)7-14(16)17;1-11(2)7-8-3-5-9(6-4-8)14(10,12)13;5-4(6)3-1-2-3/h7-8,11-14,17-18,20H,9-10,15-16H2,1-6H3,(H,27,29);7-8,10-12H,5-6,9H2,1-4H3,(H,18,19);5-6,8-9H,7H2,1-4H3,(H,16,17);3-6H,7H2,1-2H3,(H2,10,12,13);3,5-6H,1-2H2
InChIKeyAKMVJPMUCWBHKH-UHFFFAOYSA-N
MW1316.43 g/mol
LogP13.70
Rot. Bonds22

About 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide

2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide (PubChem CID 167534692) has the molecular formula C69H100BBrN4O11S2 and a molecular weight of 1316.43 g/mol. Its IUPAC name is 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide
PubChem CID167534692
Molecular FormulaC69H100BBrN4O11S2
Molecular Weight1316.43 g/mol
Exact Mass1314.61
IUPAC Name2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide
SMILESCC(C)c1cc(Br)cc(C(C)C)c1CC(=O)O.CC(C)c1cc(C2CC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CC(C)c1cc(C2CC2)cc(C(C)C)c1CC(=O)O.CN(C)Cc1ccc(S(N)(=O)=O)cc1.OB(O)C1CC1
InChIInChI=1S/C26H36N2O3S.C17H24O2.C14H19BrO2.C9H14N2O2S.C3H7BO2/c1-17(2)23-13-21(20-9-10-20)14-24(18(3)4)25(23)15-26(29)27-32(30,31)22-11-7-19(8-12-22)16-28(5)6;1-10(2)14-7-13(12-5-6-12)8-15(11(3)4)16(14)9-17(18)19;1-8(2)11-5-10(15)6-12(9(3)4)13(11)7-14(16)17;1-11(2)7-8-3-5-9(6-4-8)14(10,12)13;5-4(6)3-1-2-3/h7-8,11-14,17-18,20H,9-10,15-16H2,1-6H3,(H,27,29);7-8,10-12H,5-6,9H2,1-4H3,(H,18,19);5-6,8-9H,7H2,1-4H3,(H,16,17);3-6H,7H2,1-2H3,(H2,10,12,13);3,5-6H,1-2H2
InChIKeyAKMVJPMUCWBHKH-UHFFFAOYSA-N
XLogP13.70
TPSA244.94 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001316.43
LogP ≤ 513.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide with MolForge

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Related Compounds

2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 166008130
2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579681
2-[4-bromo-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[2,6-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167543322
acetic acid;2-[4-bromo-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetamide;palladium;tributyl(methyl)stannane
CID 167567562
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[2,6-di(propan-2-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acetamide
CID 166008175
2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
CID 166008260
2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579533
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008136
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(6-methoxynaphthalen-2-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008236
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
CID 138579498
4-chlorobenzenesulfonamide;N-(4-chlorophenyl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 160866071
benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 159403926

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide?
The IUPAC name of 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide (CID 167534692) is 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide?
The canonical SMILES for 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide is CC(C)c1cc(Br)cc(C(C)C)c1CC(=O)O.CC(C)c1cc(C2CC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CC(C)c1cc(C2CC2)cc(C(C)C)c1CC(=O)O.CN(C)Cc1ccc(S(N)(=O)=O)cc1.OB(O)C1CC1.
What is the InChIKey of 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide?
The InChIKey is AKMVJPMUCWBHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S.C17H24O2.C14H19BrO2.C9H14N2O2S.C3H7BO2/c1-17(2)23-13-21(20-9-10-20)14-24(18(3)4)25(23)15-26(29)27-32(30,31)22-11-7-19(8-12-22)16-28(5)6;1-10(2)14-7-13(12-5-6-12)8-15(11(3)4)16(14)9-17(18)19;1-8(2)11-5-10(15)6-12(9(3)4)13(11)7-14(16)17;1-11(2)7-8-3-5-9(6-4-8)14(10,12)13;5-4(6)3-1-2-3/h7-8,11-14,17-18,20H,9-10,15-16H2,1-6H3,(H,27,29);7-8,10-12H,5-6,9H2,1-4H3,(H,18,19);5-6,8-9H,7H2,1-4H3,(H,16,17);3-6H,7H2,1-2H3,(H2,10,12,13);3,5-6H,1-2H2.
What are the key properties of 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide?
2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide has a molecular weight of 1316.43 g/mol, XLogP of 13.70, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 167534692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).