N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide

C23H24N2O6S — CID 93207373

IUPACN-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C23H24N2O6S/c1-16-6-5-7-18(14-16)17(2)24(20-10-13-22(30-3)23(15-20)31-4)32(28,29)21-11-8-19(9-12-21)25(26)27/h5-15,17H,1-4H3/t17-/m0/s1
InChIKeyJARNEVHGKTUMHD-KRWDZBQOSA-N
MW456.52 g/mol
LogP4.88
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide

N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 93207373) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID93207373
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C23H24N2O6S/c1-16-6-5-7-18(14-16)17(2)24(20-10-13-22(30-3)23(15-20)31-4)32(28,29)21-11-8-19(9-12-21)25(26)27/h5-15,17H,1-4H3/t17-/m0/s1
InChIKeyJARNEVHGKTUMHD-KRWDZBQOSA-N
XLogP4.88
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.88
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-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
CID 93207474
N-(3,4-dimethoxyphenyl)-4-methoxy-N-[1-(3-methylphenyl)ethyl]benzenesulfonamide
CID 46022645
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207489
N-(3,4-dimethoxyphenyl)-4-methoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207440
N-[1-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841842
N-[1-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841837
N-(3,4-dimethoxyphenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 46022076
N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207328
N-(4-methoxyphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207326
N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
CID 42841873
4-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93207219

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 93207373) is N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide is COc1ccc(N([C@@H](C)c2cccc(C)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is JARNEVHGKTUMHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-16-6-5-7-18(14-16)17(2)24(20-10-13-22(30-3)23(15-20)31-4)32(28,29)21-11-8-19(9-12-21)25(26)27/h5-15,17H,1-4H3/t17-/m0/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 4.88, 8 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-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 93207373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).