3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide

C23H27N3O5S2 — CID 100541386

IUPAC3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)ccc21
InChIInChI=1S/C23H27N3O5S2/c1-3-26-19-10-8-16(14-21(19)32-23(26)28)24-33(29,30)17-9-11-20(31-2)18(15-17)22(27)25-12-6-4-5-7-13-25/h8-11,14-15,24H,3-7,12-13H2,1-2H3
InChIKeyDUQYJVRMRHJQFI-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.91
Rot. Bonds6

About 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide

3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide (PubChem CID 100541386) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
PubChem CID100541386
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)ccc21
InChIInChI=1S/C23H27N3O5S2/c1-3-26-19-10-8-16(14-21(19)32-23(26)28)24-33(29,30)17-9-11-20(31-2)18(15-17)22(27)25-12-6-4-5-7-13-25/h8-11,14-15,24H,3-7,12-13H2,1-2H3
InChIKeyDUQYJVRMRHJQFI-UHFFFAOYSA-N
XLogP3.91
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
2-methoxy-5-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfamoyl]-N-propan-2-ylbenzamide
CID 100531007
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
4-methoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 100759072
N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080417

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide (CID 100541386) is 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide is CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCCC4)c3)ccc21.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
The InChIKey is DUQYJVRMRHJQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-3-26-19-10-8-16(14-21(19)32-23(26)28)24-33(29,30)17-9-11-20(31-2)18(15-17)22(27)25-12-6-4-5-7-13-25/h8-11,14-15,24H,3-7,12-13H2,1-2H3.
What are the key properties of 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide has a molecular weight of 489.62 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100541386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).