3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide

C15H23N3O4S — CID 133363027

IUPAC3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
SMILESCC(C)CC1CCN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C15H23N3O4S/c1-11(2)7-12-3-5-17(6-4-12)13-8-14(18(19)20)10-15(9-13)23(16,21)22/h8-12H,3-7H2,1-2H3,(H2,16,21,22)
InChIKeyRYFTXORESROYTC-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.50
Rot. Bonds5

About 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide

3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide (PubChem CID 133363027) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
PubChem CID133363027
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide
SMILESCC(C)CC1CCN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C15H23N3O4S/c1-11(2)7-12-3-5-17(6-4-12)13-8-14(18(19)20)10-15(9-13)23(16,21)22/h8-12H,3-7H2,1-2H3,(H2,16,21,22)
InChIKeyRYFTXORESROYTC-UHFFFAOYSA-N
XLogP2.50
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-5-(4-pyrazol-1-ylpiperidin-1-yl)benzenesulfonamide
CID 133277912
3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-nitrobenzenesulfonamide
CID 97076301
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
3-(4-methylpiperazin-1-yl)-5-nitrobenzenesulfonic acid;hydrochloride
CID 174636628
3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 133274565
2-[4-(2-methylpropyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133363039
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
CID 65388778
3-amino-5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112624246
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
[3-nitro-5-(3-propan-2-ylpyrrolidin-1-yl)phenyl]hydrazine
CID 113419535
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide (CID 133363027) is 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide is CC(C)CC1CCN(c2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
The InChIKey is RYFTXORESROYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11(2)7-12-3-5-17(6-4-12)13-8-14(18(19)20)10-15(9-13)23(16,21)22/h8-12H,3-7H2,1-2H3,(H2,16,21,22).
What are the key properties of 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide?
3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)piperidin-1-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133363027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).