N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

C21H23ClN4O3S — CID 78851722

IUPACN-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCCNS(=O)(=O)c2ccccc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)20-19(14-24-26(20)17-8-6-7-16(22)13-17)21(27)23-11-12-25-30(28,29)18-9-4-3-5-10-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,23,27)
InChIKeyLTPXOQWUTZERMT-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.36
Rot. Bonds8

About N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 78851722) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID78851722
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCCNS(=O)(=O)c2ccccc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)20-19(14-24-26(20)17-8-6-7-16(22)13-17)21(27)23-11-12-25-30(28,29)18-9-4-3-5-10-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,23,27)
InChIKeyLTPXOQWUTZERMT-UHFFFAOYSA-N
XLogP3.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-[2-(methylamino)propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 120832789
methyl 2-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]acetate
CID 52570392
N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31839795
1-(3-chlorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 30892237
1-(3-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 30838865
1-(3-chlorophenyl)-5-propan-2-yl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 39695596
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55877770
1-(3-chlorophenyl)-5-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
CID 55688332
N-[(3-acetamidophenyl)methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 39575068
1-(3-chlorophenyl)-5-propan-2-yl-N-pyridin-2-ylpyrazole-4-carboxamide
CID 30889196
N-(3-benzamido-2-methylphenyl)-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55898914
1-(3-chlorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119511365

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 78851722) is N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NCCNS(=O)(=O)c2ccccc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is LTPXOQWUTZERMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15(2)20-19(14-24-26(20)17-8-6-7-16(22)13-17)21(27)23-11-12-25-30(28,29)18-9-4-3-5-10-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 78851722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).