N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide

C16H18N2O7S — CID 90613499

IUPACN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C(O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O7S/c1-24-14-8-7-11(9-15(14)25-2)13(19)10-17-26(22,23)16-6-4-3-5-12(16)18(20)21/h3-9,13,17,19H,10H2,1-2H3
InChIKeyRZUPRPBCUROIBE-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.62
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide (PubChem CID 90613499) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
PubChem CID90613499
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C(O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O7S/c1-24-14-8-7-11(9-15(14)25-2)13(19)10-17-26(22,23)16-6-4-3-5-12(16)18(20)21/h3-9,13,17,19H,10H2,1-2H3
InChIKeyRZUPRPBCUROIBE-UHFFFAOYSA-N
XLogP1.62
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 99979776
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,4-dimethoxybenzenesulfonamide
CID 90613527
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 90613483
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 21426690
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
CID 90613450
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 3836632
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 22297596
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 637135
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide (CID 90613499) is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide is COc1ccc(C(O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide?
The InChIKey is RZUPRPBCUROIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7S/c1-24-14-8-7-11(9-15(14)25-2)13(19)10-17-26(22,23)16-6-4-3-5-12(16)18(20)21/h3-9,13,17,19H,10H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide has a molecular weight of 382.39 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90613499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).