(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C14H17N3O5S3 — CID 27452375

IUPAC(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)sc2c1
InChIInChI=1S/C14H17N3O5S3/c1-24(19,20)9-5-6-10-12(8-9)23-14(15-10)16-13(18)11-4-3-7-17(11)25(2,21)22/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16,18)/t11-/m0/s1
InChIKeyPKSQBEFTYPVGIJ-NSHDSACASA-N
MW403.51 g/mol
LogP1.06
Rot. Bonds4

About (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 27452375) has the molecular formula C14H17N3O5S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID27452375
Molecular FormulaC14H17N3O5S3
Molecular Weight403.51 g/mol
Exact Mass403.03
IUPAC Name(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)sc2c1
InChIInChI=1S/C14H17N3O5S3/c1-24(19,20)9-5-6-10-12(8-9)23-14(15-10)16-13(18)11-4-3-7-17(11)25(2,21)22/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16,18)/t11-/m0/s1
InChIKeyPKSQBEFTYPVGIJ-NSHDSACASA-N
XLogP1.06
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55559117
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 171668780
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436210
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51956693
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 27452375) is (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)sc2c1.
What is the InChIKey of (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is PKSQBEFTYPVGIJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O5S3/c1-24(19,20)9-5-6-10-12(8-9)23-14(15-10)16-13(18)11-4-3-7-17(11)25(2,21)22/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16,18)/t11-/m0/s1.
What are the key properties of (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 27452375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).