(3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate

C26H23Br2NO4S — CID 166345872

IUPAC(3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
SMILESC#Cc1cc(Br)cc(COC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C26H23Br2NO4S/c1-4-20-14-21(16-23(28)15-20)17-33-26(30)9-10-29(24-12-18(2)11-19(3)13-24)34(31,32)25-7-5-22(27)6-8-25/h1,5-8,11-16H,9-10,17H2,2-3H3
InChIKeyHNMLIVYGEGFDJL-UHFFFAOYSA-N
MW605.35 g/mol
LogP6.14
Rot. Bonds8

About (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate

(3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate (PubChem CID 166345872) has the molecular formula C26H23Br2NO4S and a molecular weight of 605.35 g/mol. Its IUPAC name is (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate.

Molecular Properties

Compound Name(3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
PubChem CID166345872
Molecular FormulaC26H23Br2NO4S
Molecular Weight605.35 g/mol
Exact Mass602.97
IUPAC Name(3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
SMILESC#Cc1cc(Br)cc(COC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C26H23Br2NO4S/c1-4-20-14-21(16-23(28)15-20)17-33-26(30)9-10-29(24-12-18(2)11-19(3)13-24)34(31,32)25-7-5-22(27)6-8-25/h1,5-8,11-16H,9-10,17H2,2-3H3
InChIKeyHNMLIVYGEGFDJL-UHFFFAOYSA-N
XLogP6.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.35
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 42972695
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891884
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806914
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166347782
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
CID 51345362
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide
CID 166348499
4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 167932324

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The IUPAC name of (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate (CID 166345872) is (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate.
What is the SMILES notation for (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The canonical SMILES for (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate is C#Cc1cc(Br)cc(COC(=O)CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The InChIKey is HNMLIVYGEGFDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br2NO4S/c1-4-20-14-21(16-23(28)15-20)17-33-26(30)9-10-29(24-12-18(2)11-19(3)13-24)34(31,32)25-7-5-22(27)6-8-25/h1,5-8,11-16H,9-10,17H2,2-3H3.
What are the key properties of (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
(3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate has a molecular weight of 605.35 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-ethynylphenyl)methyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate is sourced from PubChem (CID 166345872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).