N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide

C24H27BrFN3O2S — CID 58140223

IUPACN-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cc1
InChIInChI=1S/C24H27BrFN3O2S/c1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-13-17(26)9-12-21(19)25/h5-6,9-14,16,22,28H,7-8H2,1-4H3
InChIKeyWFJXNBDAUREZPX-UHFFFAOYSA-N
MW520.47 g/mol
LogP5.94
Rot. Bonds6

About N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide

N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide (PubChem CID 58140223) has the molecular formula C24H27BrFN3O2S and a molecular weight of 520.47 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
PubChem CID58140223
Molecular FormulaC24H27BrFN3O2S
Molecular Weight520.47 g/mol
Exact Mass519.10
IUPAC NameN-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cc1
InChIInChI=1S/C24H27BrFN3O2S/c1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-13-17(26)9-12-21(19)25/h5-6,9-14,16,22,28H,7-8H2,1-4H3
InChIKeyWFJXNBDAUREZPX-UHFFFAOYSA-N
XLogP5.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide (CID 58140223) is N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2cnn(C(C)(C)C)c2-c2cc(F)ccc2Br)C2CC2)cc1.
What is the InChIKey of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
The InChIKey is WFJXNBDAUREZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O2S/c1-15-5-10-18(11-6-15)32(30,31)28-22(16-7-8-16)20-14-27-29(24(2,3)4)23(20)19-13-17(26)9-12-21(19)25/h5-6,9-14,16,22,28H,7-8H2,1-4H3.
What are the key properties of N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide?
N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide has a molecular weight of 520.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-fluorophenyl)-1-tert-butylpyrazol-4-yl]-cyclopropylmethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58140223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).