1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C23H20ClN3O3S2 — CID 16924721

IUPAC1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C23H20ClN3O3S2/c1-26-19-13-8-15-5-2-3-6-18(15)21(19)31-23(26)25-22(28)20-7-4-14-27(20)32(29,30)17-11-9-16(24)10-12-17/h2-3,5-6,8-13,20H,4,7,14H2,1H3/b25-23-
InChIKeyPRAILJMMXDNHIE-BZZOAKBMSA-N
MW486.02 g/mol
LogP4.33
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924721) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
PubChem CID16924721
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C23H20ClN3O3S2/c1-26-19-13-8-15-5-2-3-6-18(15)21(19)31-23(26)25-22(28)20-7-4-14-27(20)32(29,30)17-11-9-16(24)10-12-17/h2-3,5-6,8-13,20H,4,7,14H2,1H3/b25-23-
InChIKeyPRAILJMMXDNHIE-BZZOAKBMSA-N
XLogP4.33
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4285892
(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42551419
1-(4-methoxyphenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523374
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924745
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924738
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 3244694
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 41057046
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16827857
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924721) is 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The InChIKey is PRAILJMMXDNHIE-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-26-19-13-8-15-5-2-3-6-18(15)21(19)31-23(26)25-22(28)20-7-4-14-27(20)32(29,30)17-11-9-16(24)10-12-17/h2-3,5-6,8-13,20H,4,7,14H2,1H3/b25-23-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).