N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H36FN3O6S — CID 132635091

IUPACN-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCC2)c2ccccc2OC)cc1
InChIInChI=1S/C31H36FN3O6S/c1-22(31(37)33-25-8-4-5-9-25)34(20-23-12-14-24(32)15-13-23)30(36)21-35(28-10-6-7-11-29(28)41-3)42(38,39)27-18-16-26(40-2)17-19-27/h6-7,10-19,22,25H,4-5,8-9,20-21H2,1-3H3,(H,33,37)
InChIKeyHLQXCUZTNTYRCU-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.51
Rot. Bonds12

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132635091) has the molecular formula C31H36FN3O6S and a molecular weight of 597.71 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132635091
Molecular FormulaC31H36FN3O6S
Molecular Weight597.71 g/mol
Exact Mass597.23
IUPAC NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCC2)c2ccccc2OC)cc1
InChIInChI=1S/C31H36FN3O6S/c1-22(31(37)33-25-8-4-5-9-25)34(20-23-12-14-24(32)15-13-23)30(36)21-35(28-10-6-7-11-29(28)41-3)42(38,39)27-18-16-26(40-2)17-19-27/h6-7,10-19,22,25H,4-5,8-9,20-21H2,1-3H3,(H,33,37)
InChIKeyHLQXCUZTNTYRCU-UHFFFAOYSA-N
XLogP4.51
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125058312
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125049885
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634366
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132638069
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125058250
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175426
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132629777
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125050254
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174814
N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132635450
(2S)-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100687017

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132635091) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCC2)c2ccccc2OC)cc1.
What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is HLQXCUZTNTYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O6S/c1-22(31(37)33-25-8-4-5-9-25)34(20-23-12-14-24(32)15-13-23)30(36)21-35(28-10-6-7-11-29(28)41-3)42(38,39)27-18-16-26(40-2)17-19-27/h6-7,10-19,22,25H,4-5,8-9,20-21H2,1-3H3,(H,33,37).
What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 597.71 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132635091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).