5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide

C18H18ClN3O4S2 — CID 146176915

IUPAC5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3cc4c(cc3Cl)CCN4C(C)O)sc2c1
InChIInChI=1S/C18H18ClN3O4S2/c1-10(23)22-6-5-11-7-13(19)17(9-15(11)22)28(24,25)21-18-20-14-4-3-12(26-2)8-16(14)27-18/h3-4,7-10,23H,5-6H2,1-2H3,(H,20,21)
InChIKeyHSPVCXRIHBJRHL-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.46
Rot. Bonds5

About 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide

5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide (PubChem CID 146176915) has the molecular formula C18H18ClN3O4S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide
PubChem CID146176915
Molecular FormulaC18H18ClN3O4S2
Molecular Weight439.95 g/mol
Exact Mass439.04
IUPAC Name5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3cc4c(cc3Cl)CCN4C(C)O)sc2c1
InChIInChI=1S/C18H18ClN3O4S2/c1-10(23)22-6-5-11-7-13(19)17(9-15(11)22)28(24,25)21-18-20-14-4-3-12(26-2)8-16(14)27-18/h3-4,7-10,23H,5-6H2,1-2H3,(H,20,21)
InChIKeyHSPVCXRIHBJRHL-UHFFFAOYSA-N
XLogP3.46
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 3764092
methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate
CID 145018732
2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004935
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(propan-2-ylsulfamoyl)benzamide
CID 24568248
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzenesulfonamide
CID 66486153
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide
CID 21005386
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide (CID 146176915) is 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide is COc1ccc2nc(NS(=O)(=O)c3cc4c(cc3Cl)CCN4C(C)O)sc2c1.
What is the InChIKey of 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide?
The InChIKey is HSPVCXRIHBJRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S2/c1-10(23)22-6-5-11-7-13(19)17(9-15(11)22)28(24,25)21-18-20-14-4-3-12(26-2)8-16(14)27-18/h3-4,7-10,23H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide?
5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide has a molecular weight of 439.95 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 146176915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).