3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

C16H18N4O4S — CID 131942865

IUPAC3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cnccc1NCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H18N4O4S/c1-11-10-17-6-5-13(11)18-7-8-19-25(22,23)12-3-4-14-15(9-12)24-16(21)20(14)2/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyQQIAYDPEPWHYIW-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.23
Rot. Bonds6

About 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 131942865) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID131942865
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1cnccc1NCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H18N4O4S/c1-11-10-17-6-5-13(11)18-7-8-19-25(22,23)12-3-4-14-15(9-12)24-16(21)20(14)2/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyQQIAYDPEPWHYIW-UHFFFAOYSA-N
XLogP1.23
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide
CID 131949227
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361
3-methyl-2-oxo-N-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 50762293
N-[2-(2-methoxyethylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 120717520
3-methyl-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110736456
N-(5-ethyl-2-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110424716
4-(dimethylsulfamoylamino)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]benzenesulfonamide
CID 131936329
N-[3-(dipropylamino)propyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 3242629
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 131942865) is 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1cnccc1NCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is QQIAYDPEPWHYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-11-10-17-6-5-13(11)18-7-8-19-25(22,23)12-3-4-14-15(9-12)24-16(21)20(14)2/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 362.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 131942865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).