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

C20H26N2O3S — CID 9172688

IUPAC4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
SMILESCc1ccc(N(CCCC(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-11-13-19(14-12-16)22(26(3,24)25)15-7-10-20(23)21-17(2)18-8-5-4-6-9-18/h4-6,8-9,11-14,17H,7,10,15H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyLJLVJLABKTWVML-KRWDZBQOSA-N
MW374.51 g/mol
LogP3.42
Rot. Bonds8

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

4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 9172688) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
PubChem CID9172688
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
SMILESCc1ccc(N(CCCC(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-11-13-19(14-12-16)22(26(3,24)25)15-7-10-20(23)21-17(2)18-8-5-4-6-9-18/h4-6,8-9,11-14,17H,7,10,15H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyLJLVJLABKTWVML-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

3-(4-methyl-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113141895
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132450
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide (CID 9172688) is 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide is Cc1ccc(N(CCCC(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is LJLVJLABKTWVML-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-11-13-19(14-12-16)22(26(3,24)25)15-7-10-20(23)21-17(2)18-8-5-4-6-9-18/h4-6,8-9,11-14,17H,7,10,15H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide?
4-(4-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-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 9172688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).