2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide

C11H13ClN2O4S2 — CID 58454473

IUPAC2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(c1ccc2nc(Cl)sc2c1)N(CCO)CCO
InChIInChI=1S/C11H13ClN2O4S2/c12-11-13-9-2-1-8(7-10(9)19-11)20(17,18)14(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2
InChIKeyUHGDTEOHTKSWTL-UHFFFAOYSA-N
MW336.82 g/mol
LogP0.93
Rot. Bonds6

About 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide

2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 58454473) has the molecular formula C11H13ClN2O4S2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID58454473
Molecular FormulaC11H13ClN2O4S2
Molecular Weight336.82 g/mol
Exact Mass336.00
IUPAC Name2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(c1ccc2nc(Cl)sc2c1)N(CCO)CCO
InChIInChI=1S/C11H13ClN2O4S2/c12-11-13-9-2-1-8(7-10(9)19-11)20(17,18)14(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2
InChIKeyUHGDTEOHTKSWTL-UHFFFAOYSA-N
XLogP0.93
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899
2-chloro-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 3601899
2-chloro-N,N-bis(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 61047405
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
CID 2320699
2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole
CID 172736543
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 4282059
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 3315451
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44925420
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4119592
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 3310020

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide (CID 58454473) is 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide is O=S(=O)(c1ccc2nc(Cl)sc2c1)N(CCO)CCO.
What is the InChIKey of 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is UHGDTEOHTKSWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S2/c12-11-13-9-2-1-8(7-10(9)19-11)20(17,18)14(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2.
What are the key properties of 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 336.82 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 58454473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).