N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide

C20H31N3O5S2 — CID 167781106

IUPACN-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide
SMILESCC(CCO)CNS(=O)(=O)c1ccc2nc(NCC3(OC(C)C)CCOC3)sc2c1
InChIInChI=1S/C20H31N3O5S2/c1-14(2)28-20(7-9-27-13-20)12-21-19-23-17-5-4-16(10-18(17)29-19)30(25,26)22-11-15(3)6-8-24/h4-5,10,14-15,22,24H,6-9,11-13H2,1-3H3,(H,21,23)
InChIKeyXUKNARZBALWYDU-UHFFFAOYSA-N
MW457.62 g/mol
LogP2.59
Rot. Bonds11

About N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide

N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide (PubChem CID 167781106) has the molecular formula C20H31N3O5S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide
PubChem CID167781106
Molecular FormulaC20H31N3O5S2
Molecular Weight457.62 g/mol
Exact Mass457.17
IUPAC NameN-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide
SMILESCC(CCO)CNS(=O)(=O)c1ccc2nc(NCC3(OC(C)C)CCOC3)sc2c1
InChIInChI=1S/C20H31N3O5S2/c1-14(2)28-20(7-9-27-13-20)12-21-19-23-17-5-4-16(10-18(17)29-19)30(25,26)22-11-15(3)6-8-24/h4-5,10,14-15,22,24H,6-9,11-13H2,1-3H3,(H,21,23)
InChIKeyXUKNARZBALWYDU-UHFFFAOYSA-N
XLogP2.59
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide 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

6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 104763243
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
1-amino-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154604273
N-ethyl-6-propan-2-ylsulfonyl-1,3-benzothiazol-2-amine
CID 82549051
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
2-ethyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 4057276
1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154653482
6-methoxy-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 79519042
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 3310020
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide (CID 167781106) is N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide is CC(CCO)CNS(=O)(=O)c1ccc2nc(NCC3(OC(C)C)CCOC3)sc2c1.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XUKNARZBALWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S2/c1-14(2)28-20(7-9-27-13-20)12-21-19-23-17-5-4-16(10-18(17)29-19)30(25,26)22-11-15(3)6-8-24/h4-5,10,14-15,22,24H,6-9,11-13H2,1-3H3,(H,21,23).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide?
N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 457.62 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-2-[(3-propan-2-yloxyoxolan-3-yl)methylamino]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 167781106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).