[4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate

C20H24N4O4S2 — CID 14700338

IUPAC[4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c(C)c(C)c2nc(NCc3ccc(S(N)(=O)=O)cc3)sc2c1C
InChIInChI=1S/C20H24N4O4S2/c1-5-22-20(25)28-17-12(3)11(2)16-18(13(17)4)29-19(24-16)23-10-14-6-8-15(9-7-14)30(21,26)27/h6-9H,5,10H2,1-4H3,(H,22,25)(H,23,24)(H2,21,26,27)
InChIKeyWIMLRLOJLQFQEO-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.59
Rot. Bonds6

About [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate

[4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate (PubChem CID 14700338) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate
PubChem CID14700338
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name[4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c(C)c(C)c2nc(NCc3ccc(S(N)(=O)=O)cc3)sc2c1C
InChIInChI=1S/C20H24N4O4S2/c1-5-22-20(25)28-17-12(3)11(2)16-18(13(17)4)29-19(24-16)23-10-14-6-8-15(9-7-14)30(21,26)27/h6-9H,5,10H2,1-4H3,(H,22,25)(H,23,24)(H2,21,26,27)
InChIKeyWIMLRLOJLQFQEO-UHFFFAOYSA-N
XLogP3.59
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate with MolForge

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Related Compounds

1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603
4-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 14700316
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 41364793
4-methoxy-2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110763175
4-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]benzenesulfonamide
CID 114448052
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
3-ethoxy-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 60703250
N-ethyl-3-(4-sulfamoylphenyl)propanamide
CID 47109333
N-[(4-sulfamoylphenyl)methyl]hexanamide
CID 3562284
N-ethyl-4-[[(4-sulfamoylphenyl)sulfonylamino]methyl]benzamide
CID 55904950

Frequently Asked Questions

What is the IUPAC name of [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate?
The IUPAC name of [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate (CID 14700338) is [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate.
What is the SMILES notation for [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate?
The canonical SMILES for [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate is CCNC(=O)Oc1c(C)c(C)c2nc(NCc3ccc(S(N)(=O)=O)cc3)sc2c1C.
What is the InChIKey of [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate?
The InChIKey is WIMLRLOJLQFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-5-22-20(25)28-17-12(3)11(2)16-18(13(17)4)29-19(24-16)23-10-14-6-8-15(9-7-14)30(21,26)27/h6-9H,5,10H2,1-4H3,(H,22,25)(H,23,24)(H2,21,26,27).
What are the key properties of [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate?
[4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate has a molecular weight of 448.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,7-trimethyl-2-[(4-sulfamoylphenyl)methylamino]-1,3-benzothiazol-6-yl] N-ethylcarbamate is sourced from PubChem (CID 14700338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).