4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide

C15H18N4O5S2 — CID 126835571

IUPAC4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide
SMILESCc1onc(NS(=O)(=O)c2ccc(S(=O)(=O)NC(C)CC#N)cc2)c1C
InChIInChI=1S/C15H18N4O5S2/c1-10(8-9-16)18-25(20,21)13-4-6-14(7-5-13)26(22,23)19-15-11(2)12(3)24-17-15/h4-7,10,18H,8H2,1-3H3,(H,17,19)
InChIKeyVWNWWLMCTIQUCH-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.67
Rot. Bonds7

About 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide

4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide (PubChem CID 126835571) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide
PubChem CID126835571
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Name4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide
SMILESCc1onc(NS(=O)(=O)c2ccc(S(=O)(=O)NC(C)CC#N)cc2)c1C
InChIInChI=1S/C15H18N4O5S2/c1-10(8-9-16)18-25(20,21)13-4-6-14(7-5-13)26(22,23)19-15-11(2)12(3)24-17-15/h4-7,10,18H,8H2,1-3H3,(H,17,19)
InChIKeyVWNWWLMCTIQUCH-UHFFFAOYSA-N
XLogP1.67
TPSA142.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide 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

4-(diethylphosphorylamino)-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 134087504
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide
CID 11771766
N-[3-[[4-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]diazenyl]-4-hydroxyphenyl]acetamide
CID 177378575
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
4-bromo-2-chloro-N-(1-cyanopropan-2-yl)benzenesulfonamide
CID 62090104
4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662676
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
N-(1-cyanobutan-2-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 62645833
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
5-chloro-N-(1-cyanopropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 103099943

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide (CID 126835571) is 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide is Cc1onc(NS(=O)(=O)c2ccc(S(=O)(=O)NC(C)CC#N)cc2)c1C.
What is the InChIKey of 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide?
The InChIKey is VWNWWLMCTIQUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c1-10(8-9-16)18-25(20,21)13-4-6-14(7-5-13)26(22,23)19-15-11(2)12(3)24-17-15/h4-7,10,18H,8H2,1-3H3,(H,17,19).
What are the key properties of 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide?
4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide has a molecular weight of 398.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyanopropan-2-yl)-1-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 126835571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).