2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide

C21H27ClN2O3S — CID 132667096

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
SMILESCCC(C(=O)NCCCc1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S/c1-4-20(24(28(3,26)27)19-9-5-8-18(22)15-19)21(25)23-14-6-7-17-12-10-16(2)11-13-17/h5,8-13,15,20H,4,6-7,14H2,1-3H3,(H,23,25)
InChIKeyMEMGDUGZHNMTPP-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.94
Rot. Bonds9

About 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide (PubChem CID 132667096) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
PubChem CID132667096
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
SMILESCCC(C(=O)NCCCc1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S/c1-4-20(24(28(3,26)27)19-9-5-8-18(22)15-19)21(25)23-14-6-7-17-12-10-16(2)11-13-17/h5,8-13,15,20H,4,6-7,14H2,1-3H3,(H,23,25)
InChIKeyMEMGDUGZHNMTPP-UHFFFAOYSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132672824
N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132666868
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790
N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide (CID 132667096) is 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide is CCC(C(=O)NCCCc1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide?
The InChIKey is MEMGDUGZHNMTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-4-20(24(28(3,26)27)19-9-5-8-18(22)15-19)21(25)23-14-6-7-17-12-10-16(2)11-13-17/h5,8-13,15,20H,4,6-7,14H2,1-3H3,(H,23,25).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide has a molecular weight of 422.98 g/mol, XLogP of 3.94, 9 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-[3-(4-methylphenyl)propyl]butanamide is sourced from PubChem (CID 132667096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).