(2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C15H13ClN2O4S — CID 99578209

IUPAC(2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)NS(=O)(=O)c1cncc(Cl)c1
InChIInChI=1S/C15H13ClN2O4S/c1-9-12-4-2-3-5-13(12)22-14(9)15(19)18-23(20,21)11-6-10(16)7-17-8-11/h2-9,14H,1H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyWIZMQSDEMKXNDF-LKFCYVNXSA-N
MW352.80 g/mol
LogP2.10
Rot. Bonds3

About (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 99578209) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID99578209
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name(2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)NS(=O)(=O)c1cncc(Cl)c1
InChIInChI=1S/C15H13ClN2O4S/c1-9-12-4-2-3-5-13(12)22-14(9)15(19)18-23(20,21)11-6-10(16)7-17-8-11/h2-9,14H,1H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyWIZMQSDEMKXNDF-LKFCYVNXSA-N
XLogP2.10
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 99578209) is (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is C[C@H]1c2ccccc2O[C@H]1C(=O)NS(=O)(=O)c1cncc(Cl)c1.
What is the InChIKey of (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is WIZMQSDEMKXNDF-LKFCYVNXSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-9-12-4-2-3-5-13(12)22-14(9)15(19)18-23(20,21)11-6-10(16)7-17-8-11/h2-9,14H,1H3,(H,18,19)/t9-,14+/m0/s1.
What are the key properties of (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 352.80 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(5-chloro-3-pyridinyl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 99578209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).