2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide

C31H32N2O3S — CID 30306205

IUPAC2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc([C@H](NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H32N2O3S/c1-22-10-15-27(16-11-22)31(26-8-6-5-7-9-26)32-30(34)21-33(28-17-14-24(3)25(4)20-28)37(35,36)29-18-12-23(2)13-19-29/h5-20,31H,21H2,1-4H3,(H,32,34)/t31-/m1/s1
InChIKeyZQQFJULTBGKNAY-WJOKGBTCSA-N
MW512.68 g/mol
LogP6.02
Rot. Bonds8

About 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide (PubChem CID 30306205) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
PubChem CID30306205
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc([C@H](NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H32N2O3S/c1-22-10-15-27(16-11-22)31(26-8-6-5-7-9-26)32-30(34)21-33(28-17-14-24(3)25(4)20-28)37(35,36)29-18-12-23(2)13-19-29/h5-20,31H,21H2,1-4H3,(H,32,34)/t31-/m1/s1
InChIKeyZQQFJULTBGKNAY-WJOKGBTCSA-N
XLogP6.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305246
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305747
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
N-benzhydryl-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44777661
2-[N-(benzenesulfonyl)anilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30303573
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43906032
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30210794
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305741
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30306187
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30306189

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide (CID 30306205) is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide is Cc1ccc([C@H](NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is ZQQFJULTBGKNAY-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-22-10-15-27(16-11-22)31(26-8-6-5-7-9-26)32-30(34)21-33(28-17-14-24(3)25(4)20-28)37(35,36)29-18-12-23(2)13-19-29/h5-20,31H,21H2,1-4H3,(H,32,34)/t31-/m1/s1.
What are the key properties of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide?
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 512.68 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 30306205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).