2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide

C18H22F3N3O2S — CID 68796260

IUPAC2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCc1cc(C(F)(F)F)ccc1S(=O)(=O)N(CC1CC1)c1cn[nH]c1
InChIInChI=1S/C18H22F3N3O2S/c1-2-3-4-14-9-15(18(19,20)21)7-8-17(14)27(25,26)24(12-13-5-6-13)16-10-22-23-11-16/h7-11,13H,2-6,12H2,1H3,(H,22,23)
InChIKeyOPCZGFSBYZOIPT-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.38
Rot. Bonds8

About 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide

2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 68796260) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID68796260
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCc1cc(C(F)(F)F)ccc1S(=O)(=O)N(CC1CC1)c1cn[nH]c1
InChIInChI=1S/C18H22F3N3O2S/c1-2-3-4-14-9-15(18(19,20)21)7-8-17(14)27(25,26)24(12-13-5-6-13)16-10-22-23-11-16/h7-11,13H,2-6,12H2,1H3,(H,22,23)
InChIKeyOPCZGFSBYZOIPT-UHFFFAOYSA-N
XLogP4.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide (CID 68796260) is 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide is CCCCc1cc(C(F)(F)F)ccc1S(=O)(=O)N(CC1CC1)c1cn[nH]c1.
What is the InChIKey of 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OPCZGFSBYZOIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-2-3-4-14-9-15(18(19,20)21)7-8-17(14)27(25,26)24(12-13-5-6-13)16-10-22-23-11-16/h7-11,13H,2-6,12H2,1H3,(H,22,23).
What are the key properties of 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide?
2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(cyclopropylmethyl)-N-(1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68796260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).