4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

C15H23N3O4S — CID 8824055

IUPAC4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-13-6-7-14(12-15(13)18(19)20)23(21,22)16-8-5-11-17-9-3-2-4-10-17/h6-7,12,16H,2-5,8-11H2,1H3
InChIKeyHESXDXCJAQLJOM-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.06
Rot. Bonds7

About 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide

4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (PubChem CID 8824055) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
PubChem CID8824055
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-13-6-7-14(12-15(13)18(19)20)23(21,22)16-8-5-11-17-9-3-2-4-10-17/h6-7,12,16H,2-5,8-11H2,1H3
InChIKeyHESXDXCJAQLJOM-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide (CID 8824055) is 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCN2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is HESXDXCJAQLJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-13-6-7-14(12-15(13)18(19)20)23(21,22)16-8-5-11-17-9-3-2-4-10-17/h6-7,12,16H,2-5,8-11H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide?
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8824055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).