N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide

C17H20N2O7S — CID 162373676

IUPACN-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1cccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(OC)OC)c1
InChIInChI=1S/C17H20N2O7S/c1-24-14-6-4-5-12(11-14)16(17(25-2)26-3)18-27(22,23)15-9-7-13(8-10-15)19(20)21/h4-11,16-18H,1-3H3
InChIKeyQMRZZZUSCDVPSL-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.24
Rot. Bonds9

About N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide

N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 162373676) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID162373676
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC NameN-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1cccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(OC)OC)c1
InChIInChI=1S/C17H20N2O7S/c1-24-14-6-4-5-12(11-14)16(17(25-2)26-3)18-27(22,23)15-9-7-13(8-10-15)19(20)21/h4-11,16-18H,1-3H3
InChIKeyQMRZZZUSCDVPSL-UHFFFAOYSA-N
XLogP2.24
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
4-methoxy-N-[(1R,2S)-2-[(4-methoxyphenyl)sulfonylamino]-1,2-dinaphthalen-2-ylethyl]benzenesulfonamide
CID 2794488
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 61126470
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
4-ethyl-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201289
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
CID 56568203
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
methyl 4-[(4-methoxyphenyl)-[(4-nitrophenyl)sulfonylamino]methyl]benzoate
CID 134927034
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 162373676) is N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is COc1cccc(C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(OC)OC)c1.
What is the InChIKey of N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is QMRZZZUSCDVPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-24-14-6-4-5-12(11-14)16(17(25-2)26-3)18-27(22,23)15-9-7-13(8-10-15)19(20)21/h4-11,16-18H,1-3H3.
What are the key properties of N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 396.42 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 162373676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).