N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide

C22H18ClN3O3S2 — CID 2089918

IUPACN-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H18ClN3O3S2/c23-17-9-7-15(13-19(17)31(28,29)26-11-3-4-12-26)21(27)25-22-24-20-16-6-2-1-5-14(16)8-10-18(20)30-22/h1-2,5-10,13H,3-4,11-12H2,(H,24,25,27)
InChIKeyQLMMCHVIAZBMIU-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.14
Rot. Bonds4

About N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide

N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2089918) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2089918
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H18ClN3O3S2/c23-17-9-7-15(13-19(17)31(28,29)26-11-3-4-12-26)21(27)25-22-24-20-16-6-2-1-5-14(16)8-10-18(20)30-22/h1-2,5-10,13H,3-4,11-12H2,(H,24,25,27)
InChIKeyQLMMCHVIAZBMIU-UHFFFAOYSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide 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

3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 16548125
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92546648
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-[5-(benzo[e][1,3]benzothiazol-2-ylcarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 2463553
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828858
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
N-benzo[e][1,3]benzothiazol-2-yl-4-(methylsulfonylmethyl)benzamide
CID 8781134
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2089918) is N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QLMMCHVIAZBMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c23-17-9-7-15(13-19(17)31(28,29)26-11-3-4-12-26)21(27)25-22-24-20-16-6-2-1-5-14(16)8-10-18(20)30-22/h1-2,5-10,13H,3-4,11-12H2,(H,24,25,27).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 471.99 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2089918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).