2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

C27H36ClN3O4S — CID 132624237

IUPAC2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O4S/c1-4-25(27(33)29-22-12-8-9-13-22)30(17-16-21-10-6-5-7-11-21)26(32)19-31(36(3,34)35)23-15-14-20(2)24(28)18-23/h5-7,10-11,14-15,18,22,25H,4,8-9,12-13,16-17,19H2,1-3H3,(H,29,33)
InChIKeyNMYGWLCGPBMDRX-UHFFFAOYSA-N
MW534.12 g/mol
LogP4.32
Rot. Bonds11

About 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (PubChem CID 132624237) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
PubChem CID132624237
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O4S/c1-4-25(27(33)29-22-12-8-9-13-22)30(17-16-21-10-6-5-7-11-21)26(32)19-31(36(3,34)35)23-15-14-20(2)24(28)18-23/h5-7,10-11,14-15,18,22,25H,4,8-9,12-13,16-17,19H2,1-3H3,(H,29,33)
InChIKeyNMYGWLCGPBMDRX-UHFFFAOYSA-N
XLogP4.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621212
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524796
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605588
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132632240
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633470
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639961
2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132619296
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132622671
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (CID 132624237) is 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The InChIKey is NMYGWLCGPBMDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-4-25(27(33)29-22-12-8-9-13-22)30(17-16-21-10-6-5-7-11-21)26(32)19-31(36(3,34)35)23-15-14-20(2)24(28)18-23/h5-7,10-11,14-15,18,22,25H,4,8-9,12-13,16-17,19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide has a molecular weight of 534.12 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132624237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).