N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide

C17H20N2O6S — CID 100537791

IUPACN-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H20N2O6S/c1-5-18(13-8-9-15(24-3)16(10-13)25-4)26(22,23)17-11-14(19(20)21)7-6-12(17)2/h6-11H,5H2,1-4H3
InChIKeyZVPUHXNYFJCKRK-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.14
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide

N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 100537791) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
PubChem CID100537791
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC NameN-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H20N2O6S/c1-5-18(13-8-9-15(24-3)16(10-13)25-4)26(22,23)17-11-14(19(20)21)7-6-12(17)2/h6-11H,5H2,1-4H3
InChIKeyZVPUHXNYFJCKRK-UHFFFAOYSA-N
XLogP3.14
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
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-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 100540982
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100541205
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide (CID 100537791) is N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide is CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZVPUHXNYFJCKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-5-18(13-8-9-15(24-3)16(10-13)25-4)26(22,23)17-11-14(19(20)21)7-6-12(17)2/h6-11H,5H2,1-4H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 380.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 100537791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).