N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide

C18H22N2O6S — CID 7510336

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC
InChIInChI=1S/C18H22N2O6S/c1-13-5-7-15(20(21)22)12-18(13)27(23,24)19(2)10-9-14-6-8-16(25-3)17(11-14)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyAVYWVRDDTMYYSG-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.78
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 7510336) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID7510336
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC
InChIInChI=1S/C18H22N2O6S/c1-13-5-7-15(20(21)22)12-18(13)27(23,24)19(2)10-9-14-6-8-16(25-3)17(11-14)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyAVYWVRDDTMYYSG-UHFFFAOYSA-N
XLogP2.78
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.78
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide
CID 17393824
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691
N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 119991911
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 26943996
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 7510336) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is AVYWVRDDTMYYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-13-5-7-15(20(21)22)12-18(13)27(23,24)19(2)10-9-14-6-8-16(25-3)17(11-14)26-4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 394.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7510336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).