N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide

C21H20N4O4S — CID 35016747

IUPACN-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2cccnc2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H20N4O4S/c1-15-9-10-17(20(26)24-25-21(27)18-8-5-11-22-14-18)12-19(15)30(28,29)23-13-16-6-3-2-4-7-16/h2-12,14,23H,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyYRXBOJHMADKESN-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.94
Rot. Bonds6

About N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide

N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide (PubChem CID 35016747) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
PubChem CID35016747
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2cccnc2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H20N4O4S/c1-15-9-10-17(20(26)24-25-21(27)18-8-5-11-22-14-18)12-19(15)30(28,29)23-13-16-6-3-2-4-7-16/h2-12,14,23H,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyYRXBOJHMADKESN-UHFFFAOYSA-N
XLogP1.94
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-methylphenyl)-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 6462073
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 3559507
3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 940353
3-(benzylsulfamoyl)-4-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 60593033
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699
3-(benzylsulfamoyl)-N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 35623422
5-tert-butyl-2-methyl-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 37119295
4-methoxy-N-phenyl-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 2203728
3-(benzylsulfamoyl)-4-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 55505346
3-(benzylsulfamoyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617491
3-(benzylsulfamoyl)-N-[(1S)-1-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9482206
N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide
CID 55380920

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide (CID 35016747) is N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide is Cc1ccc(C(=O)NNC(=O)c2cccnc2)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide?
The InChIKey is YRXBOJHMADKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-15-9-10-17(20(26)24-25-21(27)18-8-5-11-22-14-18)12-19(15)30(28,29)23-13-16-6-3-2-4-7-16/h2-12,14,23H,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide?
N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 35016747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).