1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide

C17H16ClN3O3S3 — CID 16830859

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)ccc2s1
InChIInChI=1S/C17H16ClN3O3S3/c1-10-19-12-9-11(4-5-14(12)25-10)20-17(22)13-3-2-8-21(13)27(23,24)16-7-6-15(18)26-16/h4-7,9,13H,2-3,8H2,1H3,(H,20,22)
InChIKeyWFRASMBMOADQBU-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.11
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 16830859) has the molecular formula C17H16ClN3O3S3 and a molecular weight of 441.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID16830859
Molecular FormulaC17H16ClN3O3S3
Molecular Weight441.99 g/mol
Exact Mass441.00
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)ccc2s1
InChIInChI=1S/C17H16ClN3O3S3/c1-10-19-12-9-11(4-5-14(12)25-10)20-17(22)13-3-2-8-21(13)27(23,24)16-7-6-15(18)26-16/h4-7,9,13H,2-3,8H2,1H3,(H,20,22)
InChIKeyWFRASMBMOADQBU-UHFFFAOYSA-N
XLogP4.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 16830844
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-4-carboxamide
CID 16830604
1-(5-chlorothiophen-2-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)piperidine-2-carboxamide
CID 16826658
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 16830853
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 51646909
(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 29259646
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 16830594
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 41398144

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide (CID 16830859) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide is Cc1nc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)ccc2s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is WFRASMBMOADQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S3/c1-10-19-12-9-11(4-5-14(12)25-10)20-17(22)13-3-2-8-21(13)27(23,24)16-7-6-15(18)26-16/h4-7,9,13H,2-3,8H2,1H3,(H,20,22).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 441.99 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16830859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).