4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide

C23H25N3O6S2 — CID 71168481

IUPAC4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3O6S2/c1-17-3-11-22(12-4-17)33(29,30)24-16-20(15-19-7-9-21(10-8-19)26(27)28)25-34(31,32)23-13-5-18(2)6-14-23/h3-14,20,24-25H,15-16H2,1-2H3
InChIKeyYGAQIDRJLLLCRJ-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.08
Rot. Bonds10

About 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide

4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide (PubChem CID 71168481) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
PubChem CID71168481
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Name4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25N3O6S2/c1-17-3-11-22(12-4-17)33(29,30)24-16-20(15-19-7-9-21(10-8-19)26(27)28)25-34(31,32)23-13-5-18(2)6-14-23/h3-14,20,24-25H,15-16H2,1-2H3
InChIKeyYGAQIDRJLLLCRJ-UHFFFAOYSA-N
XLogP3.08
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
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

N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 56849821
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide (CID 71168481) is 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide?
The InChIKey is YGAQIDRJLLLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-17-3-11-22(12-4-17)33(29,30)24-16-20(15-19-7-9-21(10-8-19)26(27)28)25-34(31,32)23-13-5-18(2)6-14-23/h3-14,20,24-25H,15-16H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide?
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide has a molecular weight of 503.60 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide is sourced from PubChem (CID 71168481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).