N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

C38H35Cl2FN4O4S2 — CID 19783142

IUPACN-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(-c2cc(S(=O)CCCC)ccc2Cl)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C38H35Cl2FN4O4S2/c1-3-5-14-34-30(36(24-42)45(43-34)35-23-27(18-19-32(35)40)50(47)20-6-4-2)21-26-17-16-25(22-33(26)41)28-11-8-10-15-37(28)51(48,49)44-38(46)29-12-7-9-13-31(29)39/h7-13,15-19,22-23H,3-6,14,20-21H2,1-2H3,(H,44,46)
InChIKeyFEPRVEXKHOGQHQ-UHFFFAOYSA-N
MW765.76 g/mol
LogP8.82
Rot. Bonds14

About N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 19783142) has the molecular formula C38H35Cl2FN4O4S2 and a molecular weight of 765.76 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
PubChem CID19783142
Molecular FormulaC38H35Cl2FN4O4S2
Molecular Weight765.76 g/mol
Exact Mass764.15
IUPAC NameN-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(-c2cc(S(=O)CCCC)ccc2Cl)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C38H35Cl2FN4O4S2/c1-3-5-14-34-30(36(24-42)45(43-34)35-23-27(18-19-32(35)40)50(47)20-6-4-2)21-26-17-16-25(22-33(26)41)28-11-8-10-15-37(28)51(48,49)44-38(46)29-12-7-9-13-31(29)39/h7-13,15-19,22-23H,3-6,14,20-21H2,1-2H3,(H,44,46)
InChIKeyFEPRVEXKHOGQHQ-UHFFFAOYSA-N
XLogP8.82
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.76
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 19783142) is N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCc1nn(-c2cc(S(=O)CCCC)ccc2Cl)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F.
What is the InChIKey of N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is FEPRVEXKHOGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35Cl2FN4O4S2/c1-3-5-14-34-30(36(24-42)45(43-34)35-23-27(18-19-32(35)40)50(47)20-6-4-2)21-26-17-16-25(22-33(26)41)28-11-8-10-15-37(28)51(48,49)44-38(46)29-12-7-9-13-31(29)39/h7-13,15-19,22-23H,3-6,14,20-21H2,1-2H3,(H,44,46).
What are the key properties of N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 765.76 g/mol, XLogP of 8.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-1-(5-butylsulfinyl-2-chlorophenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 19783142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).