N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide

C22H22N4O7S — CID 24679825

IUPACN-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NCC(O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H22N4O7S/c1-14-3-9-19(15(2)11-14)24-34(32,33)18-8-10-20(21(12-18)26(30)31)23-13-22(27)16-4-6-17(7-5-16)25(28)29/h3-12,22-24,27H,13H2,1-2H3
InChIKeyUHADIDLDCHTLSQ-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.07
Rot. Bonds9

About N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 24679825) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID24679825
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC NameN-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NCC(O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H22N4O7S/c1-14-3-9-19(15(2)11-14)24-34(32,33)18-8-10-20(21(12-18)26(30)31)23-13-22(27)16-4-6-17(7-5-16)25(28)29/h3-12,22-24,27H,13H2,1-2H3
InChIKeyUHADIDLDCHTLSQ-UHFFFAOYSA-N
XLogP4.07
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
N-(2,4-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2711951
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
N-(2,4-dimethylphenyl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 43507393
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321
N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide
CID 55735218
N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
CID 52736259

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide (CID 24679825) is N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(NCC(O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is UHADIDLDCHTLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-14-3-9-19(15(2)11-14)24-34(32,33)18-8-10-20(21(12-18)26(30)31)23-13-22(27)16-4-6-17(7-5-16)25(28)29/h3-12,22-24,27H,13H2,1-2H3.
What are the key properties of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 486.51 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24679825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).