(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H34Cl2FN3O4S — CID 100609196

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H34Cl2FN3O4S/c1-42(40,41)37(28-17-16-24(32)19-26(28)33)21-30(38)36(20-23-12-8-9-15-27(23)34)29(18-22-10-4-2-5-11-22)31(39)35-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)/t29-/m0/s1
InChIKeyWFMWXCMEUUIAMI-LJAQVGFWSA-N
MW634.60 g/mol
LogP5.99
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100609196) has the molecular formula C31H34Cl2FN3O4S and a molecular weight of 634.60 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100609196
Molecular FormulaC31H34Cl2FN3O4S
Molecular Weight634.60 g/mol
Exact Mass633.16
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H34Cl2FN3O4S/c1-42(40,41)37(28-17-16-24(32)19-26(28)33)21-30(38)36(20-23-12-8-9-15-27(23)34)29(18-22-10-4-2-5-11-22)31(39)35-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)/t29-/m0/s1
InChIKeyWFMWXCMEUUIAMI-LJAQVGFWSA-N
XLogP5.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248644
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251041
(2R)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100557088
N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133253986
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133198665
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100187
N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248638
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125068872
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248703
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252274
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608023
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075409

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100609196) is (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is WFMWXCMEUUIAMI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Cl2FN3O4S/c1-42(40,41)37(28-17-16-24(32)19-26(28)33)21-30(38)36(20-23-12-8-9-15-27(23)34)29(18-22-10-4-2-5-11-22)31(39)35-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 634.60 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100609196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).