2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide

C20H25ClN2O3S — CID 46770366

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
SMILESCCC(NC(=O)C(CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H25ClN2O3S/c1-4-18(15-10-7-6-8-11-15)22-20(24)19(5-2)23(27(3,25)26)17-13-9-12-16(21)14-17/h6-14,18-19H,4-5H2,1-3H3,(H,22,24)
InChIKeySYUNKRHRUDIBEE-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.15
Rot. Bonds8

About 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide (PubChem CID 46770366) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
PubChem CID46770366
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
SMILESCCC(NC(=O)C(CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H25ClN2O3S/c1-4-18(15-10-7-6-8-11-15)22-20(24)19(5-2)23(27(3,25)26)17-13-9-12-16(21)14-17/h6-14,18-19H,4-5H2,1-3H3,(H,22,24)
InChIKeySYUNKRHRUDIBEE-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 94012383
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
CID 93165371
2-(3-chloro-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 43907550
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 92675295
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide (CID 46770366) is 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide is CCC(NC(=O)C(CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide?
The InChIKey is SYUNKRHRUDIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-4-18(15-10-7-6-8-11-15)22-20(24)19(5-2)23(27(3,25)26)17-13-9-12-16(21)14-17/h6-14,18-19H,4-5H2,1-3H3,(H,22,24).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide has a molecular weight of 408.95 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide is sourced from PubChem (CID 46770366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).