N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide

C24H26F3N3O2S — CID 58140249

IUPACN-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2cnn(C(C)(C)C)c2-c2cc(F)c(F)cc2F)C2CC2)cc1
InChIInChI=1S/C24H26F3N3O2S/c1-14-5-9-16(10-6-14)33(31,32)29-22(15-7-8-15)18-13-28-30(24(2,3)4)23(18)17-11-20(26)21(27)12-19(17)25/h5-6,9-13,15,22,29H,7-8H2,1-4H3/t22-/m1/s1
InChIKeyMTOKSMUNYLXDBV-JOCHJYFZSA-N
MW477.55 g/mol
LogP5.46
Rot. Bonds6

About N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide

N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide (PubChem CID 58140249) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
PubChem CID58140249
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC NameN-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2cnn(C(C)(C)C)c2-c2cc(F)c(F)cc2F)C2CC2)cc1
InChIInChI=1S/C24H26F3N3O2S/c1-14-5-9-16(10-6-14)33(31,32)29-22(15-7-8-15)18-13-28-30(24(2,3)4)23(18)17-11-20(26)21(27)12-19(17)25/h5-6,9-13,15,22,29H,7-8H2,1-4H3/t22-/m1/s1
InChIKeyMTOKSMUNYLXDBV-JOCHJYFZSA-N
XLogP5.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide (CID 58140249) is N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2cnn(C(C)(C)C)c2-c2cc(F)c(F)cc2F)C2CC2)cc1.
What is the InChIKey of N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The InChIKey is MTOKSMUNYLXDBV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-14-5-9-16(10-6-14)33(31,32)29-22(15-7-8-15)18-13-28-30(24(2,3)4)23(18)17-11-20(26)21(27)12-19(17)25/h5-6,9-13,15,22,29H,7-8H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide has a molecular weight of 477.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[1-tert-butyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58140249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).