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

C17H20N2O6S — CID 2961539

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC
InChIInChI=1S/C17H20N2O6S/c1-12-4-6-14(19(20)21)11-17(12)26(22,23)18-9-8-13-5-7-15(24-2)16(10-13)25-3/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyOWMOTTGJTRZLEH-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.44
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2961539) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2961539
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC
InChIInChI=1S/C17H20N2O6S/c1-12-4-6-14(19(20)21)11-17(12)26(22,23)18-9-8-13-5-7-15(24-2)16(10-13)25-3/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyOWMOTTGJTRZLEH-UHFFFAOYSA-N
XLogP2.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.44
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 91758594
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 3836632
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90575732
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 2729546
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974200
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
CID 50902426
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 2961539) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is OWMOTTGJTRZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-12-4-6-14(19(20)21)11-17(12)26(22,23)18-9-8-13-5-7-15(24-2)16(10-13)25-3/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2961539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).