(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H23N3O5S2 — CID 40858724

IUPAC(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2cc1OC
InChIInChI=1S/C21H23N3O5S2/c1-13-6-8-14(9-7-13)31(26,27)24-10-4-5-16(24)20(25)23-21-22-15-11-17(28-2)18(29-3)12-19(15)30-21/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,23,25)/t16-/m1/s1
InChIKeyZZAVCTOIVKPMDK-MRXNPFEDSA-N
MW461.57 g/mol
LogP3.41
Rot. Bonds6

About (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 40858724) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID40858724
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2cc1OC
InChIInChI=1S/C21H23N3O5S2/c1-13-6-8-14(9-7-13)31(26,27)24-10-4-5-16(24)20(25)23-21-22-15-11-17(28-2)18(29-3)12-19(15)30-21/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,23,25)/t16-/m1/s1
InChIKeyZZAVCTOIVKPMDK-MRXNPFEDSA-N
XLogP3.41
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 41398144
methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052612
1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827360
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861769
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827627
(2S)-N-[4-(methanesulfonamido)-3-methoxyphenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37258868
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 40858724) is (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is COc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)sc2cc1OC.
What is the InChIKey of (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZZAVCTOIVKPMDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-13-6-8-14(9-7-13)31(26,27)24-10-4-5-16(24)20(25)23-21-22-15-11-17(28-2)18(29-3)12-19(15)30-21/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,23,25)/t16-/m1/s1.
What are the key properties of (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 40858724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).