2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H35Cl2N3O4S — CID 133175701

IUPAC2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H35Cl2N3O4S/c1-41(39,40)36(28-19-25(32)18-26(33)20-28)22-30(37)35(21-24-13-7-3-8-14-24)29(17-23-11-5-2-6-12-23)31(38)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,18-20,27,29H,4,9-10,15-17,21-22H2,1H3,(H,34,38)
InChIKeyFZSWEWDFFQQYRH-UHFFFAOYSA-N
MW616.61 g/mol
LogP5.85
Rot. Bonds11

About 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175701) has the molecular formula C31H35Cl2N3O4S and a molecular weight of 616.61 g/mol. Its IUPAC name is 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175701
Molecular FormulaC31H35Cl2N3O4S
Molecular Weight616.61 g/mol
Exact Mass615.17
IUPAC Name2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H35Cl2N3O4S/c1-41(39,40)36(28-19-25(32)18-26(33)20-28)22-30(37)35(21-24-13-7-3-8-14-24)29(17-23-11-5-2-6-12-23)31(38)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,18-20,27,29H,4,9-10,15-17,21-22H2,1H3,(H,34,38)
InChIKeyFZSWEWDFFQQYRH-UHFFFAOYSA-N
XLogP5.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075982
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505559
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177687
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248288
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092936
N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247263
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125074383
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505875
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100634428

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175701) is 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is FZSWEWDFFQQYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O4S/c1-41(39,40)36(28-19-25(32)18-26(33)20-28)22-30(37)35(21-24-13-7-3-8-14-24)29(17-23-11-5-2-6-12-23)31(38)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,18-20,27,29H,4,9-10,15-17,21-22H2,1H3,(H,34,38).
What are the key properties of 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 616.61 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).