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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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).