4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide

C20H26N2O3S — CID 9172594

IUPAC4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
SMILESCc1cccc(N(CCCC(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O3S/c1-16-9-7-12-19(15-16)22(26(3,24)25)14-8-13-20(23)21-17(2)18-10-5-4-6-11-18/h4-7,9-12,15,17H,8,13-14H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyGQVZSTLMIAFXFI-KRWDZBQOSA-N
MW374.51 g/mol
LogP3.42
Rot. Bonds8

About 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide

4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 9172594) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
PubChem CID9172594
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
SMILESCc1cccc(N(CCCC(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O3S/c1-16-9-7-12-19(15-16)22(26(3,24)25)14-8-13-20(23)21-17(2)18-10-5-4-6-11-18/h4-7,9-12,15,17H,8,13-14H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyGQVZSTLMIAFXFI-KRWDZBQOSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
3-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113143785
3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide (CID 9172594) is 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide is Cc1cccc(N(CCCC(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is GQVZSTLMIAFXFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-9-7-12-19(15-16)22(26(3,24)25)14-8-13-20(23)21-17(2)18-10-5-4-6-11-18/h4-7,9-12,15,17H,8,13-14H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 374.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 9172594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).