2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide

C36H30Cl2FN5O4S — CID 19783164

IUPAC2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
SMILESCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C36H30Cl2FN5O4S/c1-3-9-31-27(33(21-40)44(42-31)32-20-24(16-17-29(32)38)41-35(45)4-2)18-23-15-14-22(19-30(23)39)25-10-6-8-13-34(25)49(47,48)43-36(46)26-11-5-7-12-28(26)37/h5-8,10-17,19-20H,3-4,9,18H2,1-2H3,(H,41,45)(H,43,46)
InChIKeyKLGPHZQRVSNWJU-UHFFFAOYSA-N
MW718.64 g/mol
LogP7.87
Rot. Bonds11

About 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide

2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide (PubChem CID 19783164) has the molecular formula C36H30Cl2FN5O4S and a molecular weight of 718.64 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
PubChem CID19783164
Molecular FormulaC36H30Cl2FN5O4S
Molecular Weight718.64 g/mol
Exact Mass717.14
IUPAC Name2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
SMILESCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C36H30Cl2FN5O4S/c1-3-9-31-27(33(21-40)44(42-31)32-20-24(16-17-29(32)38)41-35(45)4-2)18-23-15-14-22(19-30(23)39)25-10-6-8-13-34(25)49(47,48)43-36(46)26-11-5-7-12-28(26)37/h5-8,10-17,19-20H,3-4,9,18H2,1-2H3,(H,41,45)(H,43,46)
InChIKeyKLGPHZQRVSNWJU-UHFFFAOYSA-N
XLogP7.87
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.64
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide (CID 19783164) is 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide is CCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F.
What is the InChIKey of 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide?
The InChIKey is KLGPHZQRVSNWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2FN5O4S/c1-3-9-31-27(33(21-40)44(42-31)32-20-24(16-17-29(32)38)41-35(45)4-2)18-23-15-14-22(19-30(23)39)25-10-6-8-13-34(25)49(47,48)43-36(46)26-11-5-7-12-28(26)37/h5-8,10-17,19-20H,3-4,9,18H2,1-2H3,(H,41,45)(H,43,46).
What are the key properties of 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide?
2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide has a molecular weight of 718.64 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-[[1-[2-chloro-5-(propanoylamino)phenyl]-5-cyano-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 19783164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).