2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

C30H44N2O3S — CID 138579681

IUPAC2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(C2CCCCCC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H44N2O3S/c1-21(2)27-17-25(24-11-9-7-8-10-12-24)18-28(22(3)4)29(27)19-30(33)31-36(34,35)26-15-13-23(14-16-26)20-32(5)6/h13-18,21-22,24H,7-12,19-20H2,1-6H3,(H,31,33)
InChIKeyMADWGURTRJATEW-UHFFFAOYSA-N
MW512.76 g/mol
LogP6.48
Rot. Bonds9

About 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (PubChem CID 138579681) has the molecular formula C30H44N2O3S and a molecular weight of 512.76 g/mol. Its IUPAC name is 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
PubChem CID138579681
Molecular FormulaC30H44N2O3S
Molecular Weight512.76 g/mol
Exact Mass512.31
IUPAC Name2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(C2CCCCCC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H44N2O3S/c1-21(2)27-17-25(24-11-9-7-8-10-12-24)18-28(22(3)4)29(27)19-30(33)31-36(34,35)26-15-13-23(14-16-26)20-32(5)6/h13-18,21-22,24H,7-12,19-20H2,1-6H3,(H,31,33)
InChIKeyMADWGURTRJATEW-UHFFFAOYSA-N
XLogP6.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-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
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
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008136
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-(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
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
2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide
CID 167148482
N-(4-cyclohexylphenyl)sulfonyl-2-(6-methyl-1H-indol-3-yl)acetamide
CID 166182822

Frequently Asked Questions

What is the IUPAC name of 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (CID 138579681) is 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is CC(C)c1cc(C2CCCCCC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The InChIKey is MADWGURTRJATEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3S/c1-21(2)27-17-25(24-11-9-7-8-10-12-24)18-28(22(3)4)29(27)19-30(33)31-36(34,35)26-15-13-23(14-16-26)20-32(5)6/h13-18,21-22,24H,7-12,19-20H2,1-6H3,(H,31,33).
What are the key properties of 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide has a molecular weight of 512.76 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 138579681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).