N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

C29H36N2O3S — CID 92678401

IUPACN-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H36N2O3S/c1-21(2)19-28(25-9-7-6-8-10-25)30-29(32)20-31(26-15-13-24(14-16-26)22(3)4)35(33,34)27-17-11-23(5)12-18-27/h6-18,21-22,28H,19-20H2,1-5H3,(H,30,32)/t28-/m0/s1
InChIKeyIHENBYUSLFTOFN-NDEPHWFRSA-N
MW492.69 g/mol
LogP6.22
Rot. Bonds10

About N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide

N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 92678401) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID92678401
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC NameN-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H36N2O3S/c1-21(2)19-28(25-9-7-6-8-10-25)30-29(32)20-31(26-15-13-24(14-16-26)22(3)4)35(33,34)27-17-11-23(5)12-18-27/h6-18,21-22,28H,19-20H2,1-5H3,(H,30,32)/t28-/m0/s1
InChIKeyIHENBYUSLFTOFN-NDEPHWFRSA-N
XLogP6.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92673496
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306397
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide (CID 92678401) is N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is IHENBYUSLFTOFN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-21(2)19-28(25-9-7-6-8-10-25)30-29(32)20-31(26-15-13-24(14-16-26)22(3)4)35(33,34)27-17-11-23(5)12-18-27/h6-18,21-22,28H,19-20H2,1-5H3,(H,30,32)/t28-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide?
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 492.69 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 92678401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).