3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C18H16N4O4S2 — CID 35017463

IUPAC3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1cccnc1
InChIInChI=1S/C18H16N4O4S2/c23-17(21-22-18(24)14-5-2-8-19-11-14)13-4-1-7-16(10-13)28(25,26)20-12-15-6-3-9-27-15/h1-11,20H,12H2,(H,21,23)(H,22,24)
InChIKeyBQSNLNZVDBEHCY-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.70
Rot. Bonds6

About 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 35017463) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID35017463
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1cccnc1
InChIInChI=1S/C18H16N4O4S2/c23-17(21-22-18(24)14-5-2-8-19-11-14)13-4-1-7-16(10-13)28(25,26)20-12-15-6-3-9-27-15/h1-11,20H,12H2,(H,21,23)(H,22,24)
InChIKeyBQSNLNZVDBEHCY-UHFFFAOYSA-N
XLogP1.70
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 27621480
3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35000765
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
N-(5-methyl-2-pyridinyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 35026773
3-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 81258558
N-[2-[di(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 30480977
N-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9429337
3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46656932
N-[2-(methylamino)propyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120829635
N-(5-chloro-2-hydroxyphenyl)-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 56581239
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
N-[2-(2-fluorophenyl)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 31282087

Frequently Asked Questions

What is the IUPAC name of 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 35017463) is 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is O=C(NNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1)c1cccnc1.
What is the InChIKey of 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is BQSNLNZVDBEHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c23-17(21-22-18(24)14-5-2-8-19-11-14)13-4-1-7-16(10-13)28(25,26)20-12-15-6-3-9-27-15/h1-11,20H,12H2,(H,21,23)(H,22,24).
What are the key properties of 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 416.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 35017463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).