N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide

C24H21ClF2N4O4S — CID 71207916

IUPACN-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
SMILESCCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(NC(=O)c2ccnc(C#N)c2F)c1Cl
InChIInChI=1S/C24H21ClF2N4O4S/c1-3-12-36(33,34)31(14-15-4-6-16(35-2)7-5-15)20-9-8-18(26)23(21(20)25)30-24(32)17-10-11-29-19(13-28)22(17)27/h4-11H,3,12,14H2,1-2H3,(H,30,32)
InChIKeyGSWUGJQQIILOHE-UHFFFAOYSA-N
MW534.97 g/mol
LogP4.89
Rot. Bonds9

About N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide

N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide (PubChem CID 71207916) has the molecular formula C24H21ClF2N4O4S and a molecular weight of 534.97 g/mol. Its IUPAC name is N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
PubChem CID71207916
Molecular FormulaC24H21ClF2N4O4S
Molecular Weight534.97 g/mol
Exact Mass534.09
IUPAC NameN-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
SMILESCCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(NC(=O)c2ccnc(C#N)c2F)c1Cl
InChIInChI=1S/C24H21ClF2N4O4S/c1-3-12-36(33,34)31(14-15-4-6-16(35-2)7-5-15)20-9-8-18(26)23(21(20)25)30-24(32)17-10-11-29-19(13-28)22(17)27/h4-11H,3,12,14H2,1-2H3,(H,30,32)
InChIKeyGSWUGJQQIILOHE-UHFFFAOYSA-N
XLogP4.89
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-cyano-3-[(2-cyano-3-fluoropyridine-4-carbonyl)amino]-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 87246630
N-(3-amino-2-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]propane-1-sulfonamide;N-(3-amino-2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 158050874
N-[3-[(4-aminopyrido[3,2-d]pyrimidine-8-carbonyl)amino]-4-cyano-2-fluorophenyl]-N-[4-(4-methoxyphenyl)butyl]sulfamoyl fluoride
CID 89372904
N-[4-chloro-2-(3-chloropropoxy)phenyl]-N-(pyridin-4-ylmethyl)hexane-1-sulfonamide
CID 19844868
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-difluorophenyl)-4,5-dimethoxybenzamide
CID 30151585
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]benzamide
CID 43879006
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethoxyphenyl)-4,5-dimethoxybenzamide
CID 30151606
6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide
CID 89258552
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132750980

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide (CID 71207916) is N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide is CCCS(=O)(=O)N(Cc1ccc(OC)cc1)c1ccc(F)c(NC(=O)c2ccnc(C#N)c2F)c1Cl.
What is the InChIKey of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
The InChIKey is GSWUGJQQIILOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4S/c1-3-12-36(33,34)31(14-15-4-6-16(35-2)7-5-15)20-9-8-18(26)23(21(20)25)30-24(32)17-10-11-29-19(13-28)22(17)27/h4-11H,3,12,14H2,1-2H3,(H,30,32).
What are the key properties of N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide?
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide has a molecular weight of 534.97 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 71207916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).