N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide

C18H21N3O6S2 — CID 4687547

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21N3O6S2/c1-14-9-10-15(13-18(14)29(26,27)20-11-5-2-6-12-20)19-28(24,25)17-8-4-3-7-16(17)21(22)23/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3
InChIKeyMXSRHPOFRGFGCC-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.88
Rot. Bonds6

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 4687547) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide
PubChem CID4687547
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21N3O6S2/c1-14-9-10-15(13-18(14)29(26,27)20-11-5-2-6-12-20)19-28(24,25)17-8-4-3-7-16(17)21(22)23/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3
InChIKeyMXSRHPOFRGFGCC-UHFFFAOYSA-N
XLogP2.88
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide (CID 4687547) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is MXSRHPOFRGFGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-14-9-10-15(13-18(14)29(26,27)20-11-5-2-6-12-20)19-28(24,25)17-8-4-3-7-16(17)21(22)23/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3.
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 439.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 4687547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).