3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide

C21H23ClN4O3S — CID 46182411

IUPAC3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccn(C)n2)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)23-21(27)17-5-4-6-19(13-17)26(14-16-7-9-18(22)10-8-16)30(28,29)20-11-12-25(3)24-20/h4-13,15H,14H2,1-3H3,(H,23,27)
InChIKeyNXLATFBWNSMWPV-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.61
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide

3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide (PubChem CID 46182411) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide
PubChem CID46182411
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccn(C)n2)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15(2)23-21(27)17-5-4-6-19(13-17)26(14-16-7-9-18(22)10-8-16)30(28,29)20-11-12-25(3)24-20/h4-13,15H,14H2,1-3H3,(H,23,27)
InChIKeyNXLATFBWNSMWPV-UHFFFAOYSA-N
XLogP3.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-methylbenzamide
CID 66648490
N-benzyl-3-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]benzamide;3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 87354222
3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]-N-cyclobutylbenzamide
CID 66648351
tert-butyl 3-[(4-chlorophenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]benzoate
CID 68618788
3-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-propan-2-ylbenzamide
CID 46182506
3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide
CID 87089385
5-[(4-chlorophenyl)methyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[(4-chlorophenyl)methyl-(2-methylpyrazol-3-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 87089654
5-[benzenesulfonyl(benzyl)amino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(4-fluorophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide;5-[benzyl-(1-methylimidazol-4-yl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 87089724
3-[[2-(4-chlorophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17197433
3-chloro-N-propan-2-ylbenzamide
CID 669184
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100677653
3-[benzenesulfonyl(benzyl)amino]-N-(1-hydroxybutan-2-yl)benzamide
CID 46182236

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide (CID 46182411) is 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccn(C)n2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide?
The InChIKey is NXLATFBWNSMWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15(2)23-21(27)17-5-4-6-19(13-17)26(14-16-7-9-18(22)10-8-16)30(28,29)20-11-12-25(3)24-20/h4-13,15H,14H2,1-3H3,(H,23,27).
What are the key properties of 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide?
3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide has a molecular weight of 446.96 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-(1-methylpyrazol-3-yl)sulfonylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).