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

C27H38N2O4S2 — CID 121429420

IUPACN-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)S(=O)C(C)(C)N3CC2CCOCC2)cc1
InChIInChI=1S/C27H38N2O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25-26(17-24)34(30)27(4,5)28(25)19-22-13-15-33-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3
InChIKeyRVHBUESHRCODMD-UHFFFAOYSA-N
MW518.75 g/mol
LogP5.19
Rot. Bonds8

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

N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 121429420) has the molecular formula C27H38N2O4S2 and a molecular weight of 518.75 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID121429420
Molecular FormulaC27H38N2O4S2
Molecular Weight518.75 g/mol
Exact Mass518.23
IUPAC NameN-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)S(=O)C(C)(C)N3CC2CCOCC2)cc1
InChIInChI=1S/C27H38N2O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25-26(17-24)34(30)27(4,5)28(25)19-22-13-15-33-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3
InChIKeyRVHBUESHRCODMD-UHFFFAOYSA-N
XLogP5.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
N-(4-ethylphenyl)-4-hydroxy-1-[(3-methyloxetan-3-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420910
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-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
CID 138741421
N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420902
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987
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
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145
4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
CID 135328878
1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420911

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide (CID 121429420) is N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)S(=O)C(C)(C)N3CC2CCOCC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RVHBUESHRCODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S2/c1-6-21-7-9-23(10-8-21)29(18-20(2)3)35(31,32)24-11-12-25-26(17-24)34(30)27(4,5)28(25)19-22-13-15-33-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3.
What are the key properties of N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide?
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 518.75 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 121429420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).