(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

C18H22ClN3O4S2 — CID 124728193

IUPAC(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)N(C[C@H]1CCCO1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C18H22ClN3O4S2/c1-28(24,25)22-9-3-7-14(22)17(23)21(11-12-5-4-10-26-12)18-20-16-13(19)6-2-8-15(16)27-18/h2,6,8,12,14H,3-5,7,9-11H2,1H3/t12-,14+/m1/s1
InChIKeyZBJUTCBTJDOQMQ-OCCSQVGLSA-N
MW443.98 g/mol
LogP2.89
Rot. Bonds5

About (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 124728193) has the molecular formula C18H22ClN3O4S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID124728193
Molecular FormulaC18H22ClN3O4S2
Molecular Weight443.98 g/mol
Exact Mass443.07
IUPAC Name(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)N(C[C@H]1CCCO1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C18H22ClN3O4S2/c1-28(24,25)22-9-3-7-14(22)17(23)21(11-12-5-4-10-26-12)18-20-16-13(19)6-2-8-15(16)27-18/h2,6,8,12,14H,3-5,7,9-11H2,1H3/t12-,14+/m1/s1
InChIKeyZBJUTCBTJDOQMQ-OCCSQVGLSA-N
XLogP2.89
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925209
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879677
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 30702414
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925048
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925229
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
N-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16935055
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 16863594
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 124728193) is (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@H]1C(=O)N(C[C@H]1CCCO1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZBJUTCBTJDOQMQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H22ClN3O4S2/c1-28(24,25)22-9-3-7-14(22)17(23)21(11-12-5-4-10-26-12)18-20-16-13(19)6-2-8-15(16)27-18/h2,6,8,12,14H,3-5,7,9-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124728193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).