4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide

C17H21N3O5S — CID 87015782

IUPAC4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOc1ccccc1CN(C)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O5S/c1-4-25-17-8-6-5-7-13(17)12-19(3)15-10-9-14(26(23,24)18-2)11-16(15)20(21)22/h5-11,18H,4,12H2,1-3H3
InChIKeyITXZKORHMRYKBI-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.54
Rot. Bonds8

About 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 87015782) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID87015782
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOc1ccccc1CN(C)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O5S/c1-4-25-17-8-6-5-7-13(17)12-19(3)15-10-9-14(26(23,24)18-2)11-16(15)20(21)22/h5-11,18H,4,12H2,1-3H3
InChIKeyITXZKORHMRYKBI-UHFFFAOYSA-N
XLogP2.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 18144592
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
CID 9113172
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
N-[(2-ethoxyphenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 26003303

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 87015782) is 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide is CCOc1ccccc1CN(C)c1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ITXZKORHMRYKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-25-17-8-6-5-7-13(17)12-19(3)15-10-9-14(26(23,24)18-2)11-16(15)20(21)22/h5-11,18H,4,12H2,1-3H3.
What are the key properties of 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 87015782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).