3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide

C23H27N5O3S — CID 26227433

IUPAC3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide
SMILESCC(C)=CCNc1cc(C(=O)NCc2cc(C)[nH]n2)cc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H27N5O3S/c1-16(2)9-10-24-20-12-18(23(29)25-15-21-11-17(3)26-27-21)13-22(14-20)32(30,31)28-19-7-5-4-6-8-19/h4-9,11-14,24,28H,10,15H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyOCOIBFAHSXBUIZ-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.83
Rot. Bonds9

About 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide

3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide (PubChem CID 26227433) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide.

Molecular Properties

Compound Name3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide
PubChem CID26227433
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide
SMILESCC(C)=CCNc1cc(C(=O)NCc2cc(C)[nH]n2)cc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H27N5O3S/c1-16(2)9-10-24-20-12-18(23(29)25-15-21-11-17(3)26-27-21)13-22(14-20)32(30,31)28-19-7-5-4-6-8-19/h4-9,11-14,24,28H,10,15H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyOCOIBFAHSXBUIZ-UHFFFAOYSA-N
XLogP3.83
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylbenzamide
CID 91773131
3-[(4-fluorophenyl)methylamino]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 50983440
methyl 2-[[3-(2-hydroxyethylamino)-5-(phenylsulfamoyl)benzoyl]amino]acetate
CID 26225543
3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 26140138
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 146501048
3-[(4-acetamidophenyl)sulfonylamino]-N-benzylbenzamide
CID 17377321
N-(2-imidazol-1-ylethyl)-3-[(5-methylthiophen-2-yl)methylamino]-5-(phenylsulfamoyl)benzamide
CID 26144178
N-cyclopentyl-3-[(5-methylthiophen-2-yl)methylamino]-5-(phenylsulfamoyl)benzamide
CID 26232184
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
N-(1H-benzimidazol-2-ylmethyl)-4-(phenylsulfamoyl)benzamide
CID 18105180
methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
N-(2-methoxyethyl)-3-(phenylsulfamoyl)benzamide
CID 19257386

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide?
The IUPAC name of 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide (CID 26227433) is 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide.
What is the SMILES notation for 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide?
The canonical SMILES for 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide is CC(C)=CCNc1cc(C(=O)NCc2cc(C)[nH]n2)cc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide?
The InChIKey is OCOIBFAHSXBUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16(2)9-10-24-20-12-18(23(29)25-15-21-11-17(3)26-27-21)13-22(14-20)32(30,31)28-19-7-5-4-6-8-19/h4-9,11-14,24,28H,10,15H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide?
3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide has a molecular weight of 453.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide is sourced from PubChem (CID 26227433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).