N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide

C22H22N2O5S — CID 93207489

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccccc1[C@H](C)N(c1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O5S/c1-16-7-6-8-19(15-16)23(17(2)21-9-4-5-10-22(21)29-3)30(27,28)20-13-11-18(12-14-20)24(25)26/h4-15,17H,1-3H3/t17-/m0/s1
InChIKeyVPIKISVHMRVTTL-KRWDZBQOSA-N
MW426.49 g/mol
LogP4.87
Rot. Bonds7

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide

N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide (PubChem CID 93207489) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
PubChem CID93207489
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
SMILESCOc1ccccc1[C@H](C)N(c1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O5S/c1-16-7-6-8-19(15-16)23(17(2)21-9-4-5-10-22(21)29-3)30(27,28)20-13-11-18(12-14-20)24(25)26/h4-15,17H,1-3H3/t17-/m0/s1
InChIKeyVPIKISVHMRVTTL-KRWDZBQOSA-N
XLogP4.87
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
CID 42841873
N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207449
N-(3,4-dimethoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 93207373
N-[1-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 42841837
N-(3-chlorophenyl)-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207265
N-(3-fluorophenyl)-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 46022772
N-[(1S)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 93207182
N-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 93207328
N-[(1S)-1-(3-chlorophenyl)ethyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzenesulfonamide
CID 93207474
N-[1-(2-fluorophenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 42841653
N-(3-methoxyphenyl)-4-methyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 46021631
4-fluoro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93207219

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide (CID 93207489) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide is COc1ccccc1[C@H](C)N(c1cccc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is VPIKISVHMRVTTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-16-7-6-8-19(15-16)23(17(2)21-9-4-5-10-22(21)29-3)30(27,28)20-13-11-18(12-14-20)24(25)26/h4-15,17H,1-3H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 426.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 93207489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).