N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C25H32N2O4S2 — CID 135134029

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC2CCOCC2)cc1
InChIInChI=1S/C25H32N2O4S2/c1-4-19-5-7-21(8-6-19)27(16-18(2)3)33(29,30)22-9-10-23-24(15-22)32-25(28)26(23)17-20-11-13-31-14-12-20/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3
InChIKeyZYUDOAONCZAQJC-UHFFFAOYSA-N
MW488.68 g/mol
LogP4.90
Rot. Bonds8

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 135134029) has the molecular formula C25H32N2O4S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID135134029
Molecular FormulaC25H32N2O4S2
Molecular Weight488.68 g/mol
Exact Mass488.18
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC2CCOCC2)cc1
InChIInChI=1S/C25H32N2O4S2/c1-4-19-5-7-21(8-6-19)27(16-18(2)3)33(29,30)22-9-10-23-24(15-22)32-25(28)26(23)17-20-11-13-31-14-12-20/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3
InChIKeyZYUDOAONCZAQJC-UHFFFAOYSA-N
XLogP4.90
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
4-[[(Z)-ethylideneamino]-(oxolan-3-ylmethyl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 137446211
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
CID 138741421
N-(4-ethylphenyl)-N,2-bis(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121427115
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987
1-[(1-acetylpyrrolidin-3-yl)methyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)indazole-5-sulfonamide
CID 121415690
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-2H-indazole-6-sulfonamide
CID 121421659

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 135134029) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC2CCOCC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ZYUDOAONCZAQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S2/c1-4-19-5-7-21(8-6-19)27(16-18(2)3)33(29,30)22-9-10-23-24(15-22)32-25(28)26(23)17-20-11-13-31-14-12-20/h5-10,15,18,20H,4,11-14,16-17H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 488.68 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 135134029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).