4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide

C18H20N4O3S2 — CID 166888178

IUPAC4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cnn(C)c3)ccc2C)s1
InChIInChI=1S/C18H20N4O3S2/c1-12-4-6-15(18(23)19-9-14-10-20-22(3)11-14)8-16(12)21-27(24,25)17-7-5-13(2)26-17/h4-8,10-11,21H,9H2,1-3H3,(H,19,23)
InChIKeyJWDOIPMCKJSYNR-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.83
Rot. Bonds6

About 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide

4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide (PubChem CID 166888178) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide
PubChem CID166888178
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cnn(C)c3)ccc2C)s1
InChIInChI=1S/C18H20N4O3S2/c1-12-4-6-15(18(23)19-9-14-10-20-22(3)11-14)8-16(12)21-27(24,25)17-7-5-13(2)26-17/h4-8,10-11,21H,9H2,1-3H3,(H,19,23)
InChIKeyJWDOIPMCKJSYNR-UHFFFAOYSA-N
XLogP2.83
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-(3-{N-[(1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-thiophenecarboxamide
CID 7308643
N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245434
US9156811, Ddd73238
CID 58561386
N-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6906857
4-(pyrazol-1-ylmethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 41870321
2-((difluoromethyl)sulfonyl)-N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)benzamide
CID 86266389
3-(benzenesulfonamido)-N-(1-methylpyrazol-4-yl)benzamide
CID 94146587
N-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 118716531
1-phenyl-N-(4-sulfamoylphenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2474599
(4-bromo-5-ethyl(2-thienyl))-N-[3-(pyrazolylmethyl)phenyl]carboxamide
CID 2971380
1-methyl-N-(1-(thiophene-2-carbonyl)indolin-6-yl)-1H-pyrazole-4-sulfonamide
CID 71806587
1-methyl-N-(2-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazole-4-sulfonamide
CID 71806667

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide?
The IUPAC name of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide (CID 166888178) is 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide.
What is the SMILES notation for 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide?
The canonical SMILES for 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cnn(C)c3)ccc2C)s1.
What is the InChIKey of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide?
The InChIKey is JWDOIPMCKJSYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-12-4-6-15(18(23)19-9-14-10-20-22(3)11-14)8-16(12)21-27(24,25)17-7-5-13(2)26-17/h4-8,10-11,21H,9H2,1-3H3,(H,19,23).
What are the key properties of 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide?
4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide has a molecular weight of 404.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[(5-methylthiophen-2-yl)sulfonylamino]benzamide is sourced from PubChem (CID 166888178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).