N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide

C17H18N2O6S — CID 90580894

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H18N2O6S/c1-11-2-4-14(19(21)22)9-17(11)26(23,24)18-10-15(20)12-3-5-16-13(8-12)6-7-25-16/h2-5,8-9,15,18,20H,6-7,10H2,1H3
InChIKeyQWSFOAIWBYDVPT-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.85
Rot. Bonds6

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 90580894) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID90580894
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H18N2O6S/c1-11-2-4-14(19(21)22)9-17(11)26(23,24)18-10-15(20)12-3-5-16-13(8-12)6-7-25-16/h2-5,8-9,15,18,20H,6-7,10H2,1H3
InChIKeyQWSFOAIWBYDVPT-UHFFFAOYSA-N
XLogP1.85
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 90582457
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 90580902
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide
CID 97105738
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
ethyl N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]carbamate
CID 71803417
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 90580828

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 90580894) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is QWSFOAIWBYDVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11-2-4-14(19(21)22)9-17(11)26(23,24)18-10-15(20)12-3-5-16-13(8-12)6-7-25-16/h2-5,8-9,15,18,20H,6-7,10H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 378.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 90580894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).