N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide

C23H26ClN3O3S — CID 34077193

IUPACN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-23(2,3)18-6-4-17(5-7-18)16-27-21(12-14-25-27)26-22(28)13-15-31(29,30)20-10-8-19(24)9-11-20/h4-12,14H,13,15-16H2,1-3H3,(H,26,28)
InChIKeyRGVCFRLPNYJCGS-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.68
Rot. Bonds7

About N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide

N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide (PubChem CID 34077193) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide
PubChem CID34077193
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-23(2,3)18-6-4-17(5-7-18)16-27-21(12-14-25-27)26-22(28)13-15-31(29,30)20-10-8-19(24)9-11-20/h4-12,14H,13,15-16H2,1-3H3,(H,26,28)
InChIKeyRGVCFRLPNYJCGS-UHFFFAOYSA-N
XLogP4.68
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
The IUPAC name of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide (CID 34077193) is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide is CC(C)(C)c1ccc(Cn2nccc2NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
The InChIKey is RGVCFRLPNYJCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-23(2,3)18-6-4-17(5-7-18)16-27-21(12-14-25-27)26-22(28)13-15-31(29,30)20-10-8-19(24)9-11-20/h4-12,14H,13,15-16H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide?
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide has a molecular weight of 460.00 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)sulfonylpropanamide is sourced from PubChem (CID 34077193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).