N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

C23H21N3O5S — CID 30328329

IUPACN-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc([C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H21N3O5S/c1-31-17-12-10-16(11-13-17)19(20-14-24-21-7-3-2-6-18(20)21)15-25-32(29,30)23-9-5-4-8-22(23)26(27)28/h2-14,19,24-25H,15H2,1H3/t19-/m1/s1
InChIKeyLFNHSCMKUDBMQY-LJQANCHMSA-N
MW451.50 g/mol
LogP4.20
Rot. Bonds8

About N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 30328329) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID30328329
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc([C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H21N3O5S/c1-31-17-12-10-16(11-13-17)19(20-14-24-21-7-3-2-6-18(20)21)15-25-32(29,30)23-9-5-4-8-22(23)26(27)28/h2-14,19,24-25H,15H2,1H3/t19-/m1/s1
InChIKeyLFNHSCMKUDBMQY-LJQANCHMSA-N
XLogP4.20
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
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'}

Analyze N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 43001237
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-1-ium-2-amine
CID 9112682
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
CID 138995409
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methylsulfonylpropanamide
CID 60544253
4-(cyclopropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 55343750
3-[1-(4-methoxyphenyl)propyl]-7-nitro-1H-indole
CID 102391474

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 30328329) is N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is COc1ccc([C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is LFNHSCMKUDBMQY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-31-17-12-10-16(11-13-17)19(20-14-24-21-7-3-2-6-18(20)21)15-25-32(29,30)23-9-5-4-8-22(23)26(27)28/h2-14,19,24-25H,15H2,1H3/t19-/m1/s1.
What are the key properties of N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 30328329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).