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

C32H38FN3O6S — CID 133174814

IUPACN-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)c2ccccc2OC)cc1
InChIInChI=1S/C32H38FN3O6S/c1-23(32(38)34-25-12-5-4-6-13-25)35(21-24-11-7-8-14-28(24)33)31(37)22-36(29-15-9-10-16-30(29)42-3)43(39,40)27-19-17-26(41-2)18-20-27/h7-11,14-20,23,25H,4-6,12-13,21-22H2,1-3H3,(H,34,38)
InChIKeyYPWCPSOLSGRYLO-UHFFFAOYSA-N
MW611.74 g/mol
LogP4.90
Rot. Bonds12

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

N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 133174814) has the molecular formula C32H38FN3O6S and a molecular weight of 611.74 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID133174814
Molecular FormulaC32H38FN3O6S
Molecular Weight611.74 g/mol
Exact Mass611.25
IUPAC NameN-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)c2ccccc2OC)cc1
InChIInChI=1S/C32H38FN3O6S/c1-23(32(38)34-25-12-5-4-6-13-25)35(21-24-11-7-8-14-28(24)33)31(37)22-36(29-15-9-10-16-30(29)42-3)43(39,40)27-19-17-26(41-2)18-20-27/h7-11,14-20,23,25H,4-6,12-13,21-22H2,1-3H3,(H,34,38)
InChIKeyYPWCPSOLSGRYLO-UHFFFAOYSA-N
XLogP4.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 54.90
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
N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174837
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100556982
N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133198673
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132635091
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125090356
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-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205253
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175426

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 133174814) is N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)c2ccccc2OC)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is YPWCPSOLSGRYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O6S/c1-23(32(38)34-25-12-5-4-6-13-25)35(21-24-11-7-8-14-28(24)33)31(37)22-36(29-15-9-10-16-30(29)42-3)43(39,40)27-19-17-26(41-2)18-20-27/h7-11,14-20,23,25H,4-6,12-13,21-22H2,1-3H3,(H,34,38).
What are the key properties of N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 611.74 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133174814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).