2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

C31H35Cl2N3O4S — CID 132638575

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H35Cl2N3O4S/c1-2-28(31(38)34-25-13-9-10-14-25)35(20-19-23-11-5-3-6-12-23)30(37)22-36(29-18-17-24(32)21-27(29)33)41(39,40)26-15-7-4-8-16-26/h3-8,11-12,15-18,21,25,28H,2,9-10,13-14,19-20,22H2,1H3,(H,34,38)
InChIKeyFIDRJBFGYZFCBG-UHFFFAOYSA-N
MW616.61 g/mol
LogP6.10
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (PubChem CID 132638575) has the molecular formula C31H35Cl2N3O4S and a molecular weight of 616.61 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
PubChem CID132638575
Molecular FormulaC31H35Cl2N3O4S
Molecular Weight616.61 g/mol
Exact Mass615.17
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H35Cl2N3O4S/c1-2-28(31(38)34-25-13-9-10-14-25)35(20-19-23-11-5-3-6-12-23)30(37)22-36(29-18-17-24(32)21-27(29)33)41(39,40)26-15-7-4-8-16-26/h3-8,11-12,15-18,21,25,28H,2,9-10,13-14,19-20,22H2,1H3,(H,34,38)
InChIKeyFIDRJBFGYZFCBG-UHFFFAOYSA-N
XLogP6.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607222
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132627658
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132638518
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602508
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602596
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 125058985
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603112
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100527214
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603440
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide (CID 132638575) is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The InChIKey is FIDRJBFGYZFCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O4S/c1-2-28(31(38)34-25-13-9-10-14-25)35(20-19-23-11-5-3-6-12-23)30(37)22-36(29-18-17-24(32)21-27(29)33)41(39,40)26-15-7-4-8-16-26/h3-8,11-12,15-18,21,25,28H,2,9-10,13-14,19-20,22H2,1H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide has a molecular weight of 616.61 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132638575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).