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

C23H25N3O6S — CID 55680961

IUPACN-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(C(O)CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O6S/c1-15-4-10-20(16(2)12-15)25-33(30,31)19-9-11-21(22(13-19)26(28)29)24-14-23(27)17-5-7-18(32-3)8-6-17/h4-13,23-25,27H,14H2,1-3H3
InChIKeyLGQMTQSBAPZUFF-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.17
Rot. Bonds9

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

N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 55680961) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID55680961
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC NameN-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(C(O)CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O6S/c1-15-4-10-20(16(2)12-15)25-33(30,31)19-9-11-21(22(13-19)26(28)29)24-14-23(27)17-5-7-18(32-3)8-6-17/h4-13,23-25,27H,14H2,1-3H3
InChIKeyLGQMTQSBAPZUFF-UHFFFAOYSA-N
XLogP4.17
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 100611705
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
2-(4-bromo-2-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 60896340
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide (CID 55680961) is N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide is COc1ccc(C(O)CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is LGQMTQSBAPZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-15-4-10-20(16(2)12-15)25-33(30,31)19-9-11-21(22(13-19)26(28)29)24-14-23(27)17-5-7-18(32-3)8-6-17/h4-13,23-25,27H,14H2,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55680961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).