(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C17H17N3O4S2 — CID 99702000

IUPAC(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)cc2o1
InChIInChI=1S/C17H17N3O4S2/c1-11-18-13-7-6-12(10-15(13)24-11)19-17(21)14-4-2-8-20(14)26(22,23)16-5-3-9-25-16/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyABAQRKGYVJLXLR-CQSZACIVSA-N
MW391.47 g/mol
LogP2.99
Rot. Bonds4

About (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 99702000) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID99702000
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)cc2o1
InChIInChI=1S/C17H17N3O4S2/c1-11-18-13-7-6-12(10-15(13)24-11)19-17(21)14-4-2-8-20(14)26(22,23)16-5-3-9-25-16/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyABAQRKGYVJLXLR-CQSZACIVSA-N
XLogP2.99
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
1-(4-acetylphenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-6-yl)piperidine-2-carboxamide
CID 55571925
(2R)-N-(1-benzothiophen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614806
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826295
N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830717
N-[4-(cyclopentylmethylamino)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 56555653
(2S)-N-(4-methylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 27452267
(2R)-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42110611
N-(2-methyl-1,3-benzoxazol-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729021
N-(6-methyl-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826437

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 99702000) is (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is Cc1nc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)cc2o1.
What is the InChIKey of (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is ABAQRKGYVJLXLR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-18-13-7-6-12(10-15(13)24-11)19-17(21)14-4-2-8-20(14)26(22,23)16-5-3-9-25-16/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methyl-1,3-benzoxazol-6-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 99702000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).