2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H35ClFN3O5S — CID 132638347

IUPAC2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H35ClFN3O5S/c1-22(31(38)34-26-8-4-3-5-9-26)35(20-23-11-13-25(33)14-12-23)30(37)21-36(27-10-6-7-24(32)19-27)42(39,40)29-17-15-28(41-2)16-18-29/h6-7,10-19,22,26H,3-5,8-9,20-21H2,1-2H3,(H,34,38)
InChIKeyAQTILDHVMHEMCB-UHFFFAOYSA-N
MW616.16 g/mol
LogP5.55
Rot. Bonds11

About 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132638347) has the molecular formula C31H35ClFN3O5S and a molecular weight of 616.16 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132638347
Molecular FormulaC31H35ClFN3O5S
Molecular Weight616.16 g/mol
Exact Mass615.20
IUPAC Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H35ClFN3O5S/c1-22(31(38)34-26-8-4-3-5-9-26)35(20-23-11-13-25(33)14-12-23)30(37)21-36(27-10-6-7-24(32)19-27)42(39,40)29-17-15-28(41-2)16-18-29/h6-7,10-19,22,26H,3-5,8-9,20-21H2,1-2H3,(H,34,38)
InChIKeyAQTILDHVMHEMCB-UHFFFAOYSA-N
XLogP5.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.16
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125055342
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100551573
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132633003
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058943
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132629777
N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132635450
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174818
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550791
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692146
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125050254
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132640378
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132638347) is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is AQTILDHVMHEMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3O5S/c1-22(31(38)34-26-8-4-3-5-9-26)35(20-23-11-13-25(33)14-12-23)30(37)21-36(27-10-6-7-24(32)19-27)42(39,40)29-17-15-28(41-2)16-18-29/h6-7,10-19,22,26H,3-5,8-9,20-21H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 616.16 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132638347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).