4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

C27H36ClN3O4S — CID 132624326

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O4S/c1-21(27(33)29-24-11-6-7-12-24)30(20-18-22-9-4-3-5-10-22)26(32)13-8-19-31(36(2,34)35)25-16-14-23(28)15-17-25/h3-5,9-10,14-17,21,24H,6-8,11-13,18-20H2,1-2H3,(H,29,33)
InChIKeyJYRXRJKFXSJVBD-UHFFFAOYSA-N
MW534.12 g/mol
LogP4.40
Rot. Bonds12

About 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 132624326) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
PubChem CID132624326
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O4S/c1-21(27(33)29-24-11-6-7-12-24)30(20-18-22-9-4-3-5-10-22)26(32)13-8-19-31(36(2,34)35)25-16-14-23(28)15-17-25/h3-5,9-10,14-17,21,24H,6-8,11-13,18-20H2,1-2H3,(H,29,33)
InChIKeyJYRXRJKFXSJVBD-UHFFFAOYSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132621734
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535452
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521083
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132623254
N-cyclopentyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132615646
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521315
(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
N-cyclopentyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626780
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (CID 132624326) is 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is CC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is JYRXRJKFXSJVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-21(27(33)29-24-11-6-7-12-24)30(20-18-22-9-4-3-5-10-22)26(32)13-8-19-31(36(2,34)35)25-16-14-23(28)15-17-25/h3-5,9-10,14-17,21,24H,6-8,11-13,18-20H2,1-2H3,(H,29,33).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 534.12 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132624326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).