N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide

C18H20N4O6S — CID 169372915

IUPACN-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(N3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6S/c1-13-5-7-14(8-6-13)29(27,28)19-15-11-17(20-9-3-2-4-10-20)18(22(25)26)12-16(15)21(23)24/h5-8,11-12,19H,2-4,9-10H2,1H3
InChIKeyLKBLVXUCDRAORC-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.60
Rot. Bonds6

About N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide

N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide (PubChem CID 169372915) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
PubChem CID169372915
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC NameN-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(N3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6S/c1-13-5-7-14(8-6-13)29(27,28)19-15-11-17(20-9-3-2-4-10-20)18(22(25)26)12-16(15)21(23)24/h5-8,11-12,19H,2-4,9-10H2,1H3
InChIKeyLKBLVXUCDRAORC-UHFFFAOYSA-N
XLogP3.60
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
4-methyl-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 110361741
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
N-(5-cyano-2-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372874
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 133389491
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide (CID 169372915) is N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(N3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is LKBLVXUCDRAORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-13-5-7-14(8-6-13)29(27,28)19-15-11-17(20-9-3-2-4-10-20)18(22(25)26)12-16(15)21(23)24/h5-8,11-12,19H,2-4,9-10H2,1H3.
What are the key properties of N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide?
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 420.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).