N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide

C17H20N2O6S — CID 9190468

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O6S/c1-11-5-7-14(10-16(11)19(20)21)26(22,23)18-12(2)15-9-13(24-3)6-8-17(15)25-4/h5-10,12,18H,1-4H3/t12-/m0/s1
InChIKeyQAZDYPNQNFQVHU-LBPRGKRZSA-N
MW380.42 g/mol
LogP2.96
Rot. Bonds7

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 9190468) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID9190468
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O6S/c1-11-5-7-14(10-16(11)19(20)21)26(22,23)18-12(2)15-9-13(24-3)6-8-17(15)25-4/h5-10,12,18H,1-4H3/t12-/m0/s1
InChIKeyQAZDYPNQNFQVHU-LBPRGKRZSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.96
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-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22206237
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22206259
4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 9190439
5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 133203803
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 55681769

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 9190468) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide is COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is QAZDYPNQNFQVHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-11-5-7-14(10-16(11)19(20)21)26(22,23)18-12(2)15-9-13(24-3)6-8-17(15)25-4/h5-10,12,18H,1-4H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9190468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).