3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide

C17H18ClNO5S — CID 97105738

IUPAC3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](O)c2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C17H18ClNO5S/c1-23-17-5-3-13(9-14(17)18)25(21,22)19-10-15(20)11-2-4-16-12(8-11)6-7-24-16/h2-5,8-9,15,19-20H,6-7,10H2,1H3/t15-/m0/s1
InChIKeyIEHCTGYLHJWFIX-HNNXBMFYSA-N
MW383.85 g/mol
LogP2.30
Rot. Bonds6

About 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide

3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide (PubChem CID 97105738) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide
PubChem CID97105738
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](O)c2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C17H18ClNO5S/c1-23-17-5-3-13(9-14(17)18)25(21,22)19-10-15(20)11-2-4-16-12(8-11)6-7-24-16/h2-5,8-9,15,19-20H,6-7,10H2,1H3/t15-/m0/s1
InChIKeyIEHCTGYLHJWFIX-HNNXBMFYSA-N
XLogP2.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 90580902
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 90582457
3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methoxybenzenesulfonamide
CID 90496616
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 90558041
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178750
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
(2-chloro-6-methoxyphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 104817396
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 90613483
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90580894

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide (CID 97105738) is 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H](O)c2ccc3c(c2)CCO3)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide?
The InChIKey is IEHCTGYLHJWFIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-23-17-5-3-13(9-14(17)18)25(21,22)19-10-15(20)11-2-4-16-12(8-11)6-7-24-16/h2-5,8-9,15,19-20H,6-7,10H2,1H3/t15-/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide?
3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide has a molecular weight of 383.85 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 97105738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).