N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide

C21H22N6O6S2 — CID 149149977

IUPACN-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NCNc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1
InChIInChI=1S/C21H22N6O6S2/c1-14-11-20(24-32-14)26-34(28,29)18-7-3-16(4-8-18)22-13-23-17-5-9-19(10-6-17)35(30,31)27-21-12-15(2)33-25-21/h3-12,22-23H,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJGKOCMJGBNYOKL-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.36
Rot. Bonds10

About N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide

N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide (PubChem CID 149149977) has the molecular formula C21H22N6O6S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
PubChem CID149149977
Molecular FormulaC21H22N6O6S2
Molecular Weight518.58 g/mol
Exact Mass518.10
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NCNc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1
InChIInChI=1S/C21H22N6O6S2/c1-14-11-20(24-32-14)26-34(28,29)18-7-3-16(4-8-18)22-13-23-17-5-9-19(10-6-17)35(30,31)27-21-12-15(2)33-25-21/h3-12,22-23H,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJGKOCMJGBNYOKL-UHFFFAOYSA-N
XLogP3.36
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 153356564
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
CID 57350054
CID 57350054
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706
4-(ethylaminomethyl)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 60822085
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 697515
2,4-dichloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 11271175
5-tert-butyl-2-methyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 2436322

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide (CID 149149977) is N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(NCNc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide?
The InChIKey is JGKOCMJGBNYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O6S2/c1-14-11-20(24-32-14)26-34(28,29)18-7-3-16(4-8-18)22-13-23-17-5-9-19(10-6-17)35(30,31)27-21-12-15(2)33-25-21/h3-12,22-23H,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide?
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide has a molecular weight of 518.58 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide is sourced from PubChem (CID 149149977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).