N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide

C23H23N3O5S — CID 52736259

IUPACN-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N[C@@H]3c4ccccc4C[C@@H]3O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H23N3O5S/c1-14-7-9-19(15(2)11-14)25-32(30,31)17-8-10-20(21(13-17)26(28)29)24-23-18-6-4-3-5-16(18)12-22(23)27/h3-11,13,22-25,27H,12H2,1-2H3/t22-,23+/m0/s1
InChIKeyCFDXTQNCOXGMPB-XZOQPEGZSA-N
MW453.52 g/mol
LogP4.08
Rot. Bonds6

About N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 52736259) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID52736259
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N[C@@H]3c4ccccc4C[C@@H]3O)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H23N3O5S/c1-14-7-9-19(15(2)11-14)25-32(30,31)17-8-10-20(21(13-17)26(28)29)24-23-18-6-4-3-5-16(18)12-22(23)27/h3-11,13,22-25,27H,12H2,1-2H3/t22-,23+/m0/s1
InChIKeyCFDXTQNCOXGMPB-XZOQPEGZSA-N
XLogP4.08
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
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

(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133448075
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4022308
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908
N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579700
2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6303778
2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
CID 97069813
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide (CID 52736259) is N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H]3c4ccccc4C[C@@H]3O)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is CFDXTQNCOXGMPB-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-14-7-9-19(15(2)11-14)25-32(30,31)17-8-10-20(21(13-17)26(28)29)24-23-18-6-4-3-5-16(18)12-22(23)27/h3-11,13,22-25,27H,12H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 52736259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).