4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C20H20ClN3O4S2 — CID 100541317

IUPAC4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21
InChIInChI=1S/C20H20ClN3O4S2/c1-2-24-16-8-6-14(12-17(16)29-20(24)26)22-19(25)13-5-7-15(21)18(11-13)30(27,28)23-9-3-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)
InChIKeyWDHCQMWGZANCEN-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.77
Rot. Bonds5

About 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 100541317) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID100541317
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC Name4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21
InChIInChI=1S/C20H20ClN3O4S2/c1-2-24-16-8-6-14(12-17(16)29-20(24)26)22-19(25)13-5-7-15(21)18(11-13)30(27,28)23-9-3-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)
InChIKeyWDHCQMWGZANCEN-UHFFFAOYSA-N
XLogP3.77
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 100541294
4-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100529582
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide
CID 100540799
4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540873
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
4-methyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100553679
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 100547140
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 100541317) is 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21.
What is the InChIKey of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is WDHCQMWGZANCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-2-24-16-8-6-14(12-17(16)29-20(24)26)22-19(25)13-5-7-15(21)18(11-13)30(27,28)23-9-3-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25).
What are the key properties of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 465.98 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100541317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).