2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide

C28H23F4N5O4S — CID 19783170

IUPAC2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
SMILESCCCCc1nn(-c2cc([N+](=O)[O-])ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIInChI=1S/C28H23F4N5O4S/c1-2-3-7-24-21(13-18-10-9-17(14-23(18)29)20-6-4-5-8-27(20)42(34,40)41)26(16-33)36(35-24)25-15-19(37(38)39)11-12-22(25)28(30,31)32/h4-6,8-12,14-15H,2-3,7,13H2,1H3,(H2,34,40,41)
InChIKeyNXVCZXHUPKWQSQ-UHFFFAOYSA-N
MW601.58 g/mol
LogP6.06
Rot. Bonds9

About 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide

2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide (PubChem CID 19783170) has the molecular formula C28H23F4N5O4S and a molecular weight of 601.58 g/mol. Its IUPAC name is 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
PubChem CID19783170
Molecular FormulaC28H23F4N5O4S
Molecular Weight601.58 g/mol
Exact Mass601.14
IUPAC Name2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
SMILESCCCCc1nn(-c2cc([N+](=O)[O-])ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
InChIInChI=1S/C28H23F4N5O4S/c1-2-3-7-24-21(13-18-10-9-17(14-23(18)29)20-6-4-5-8-27(20)42(34,40)41)26(16-33)36(35-24)25-15-19(37(38)39)11-12-22(25)28(30,31)32/h4-6,8-12,14-15H,2-3,7,13H2,1H3,(H2,34,40,41)
InChIKeyNXVCZXHUPKWQSQ-UHFFFAOYSA-N
XLogP6.06
TPSA144.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[[3-butyl-1-[5-(butylsulfamoyl)-2-(trifluoromethyl)phenyl]-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 19783168
N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 19783225
5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide
CID 67835503
N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
CID 19919758
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
CID 10462598
2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
CID 19102788
tert-butyl N-[2-[4-[[3-butyl-1-[5-(3-ethoxypropanoylamino)-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 19102814
tert-butyl N-[2-[4-[[1-[5-(butylcarbamoyl)-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
CID 10439858
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]-3-fluorophenyl]benzenesulfonamide
CID 10578989
2-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 154684688
[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamic acid
CID 151022583
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide (CID 19783170) is 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide is CCCCc1nn(-c2cc([N+](=O)[O-])ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1F.
What is the InChIKey of 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
The InChIKey is NXVCZXHUPKWQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O4S/c1-2-3-7-24-21(13-18-10-9-17(14-23(18)29)20-6-4-5-8-27(20)42(34,40)41)26(16-33)36(35-24)25-15-19(37(38)39)11-12-22(25)28(30,31)32/h4-6,8-12,14-15H,2-3,7,13H2,1H3,(H2,34,40,41).
What are the key properties of 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide has a molecular weight of 601.58 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 19783170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).