4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide

C15H23N3O4S — CID 16887533

IUPAC4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H23N3O4S/c1-12(2)17-9-7-13(8-10-17)11-16-23(21,22)15-5-3-14(4-6-15)18(19)20/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyVQQDNZRYFJNRTF-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.99
Rot. Bonds6

About 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide

4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 16887533) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
PubChem CID16887533
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H23N3O4S/c1-12(2)17-9-7-13(8-10-17)11-16-23(21,22)15-5-3-14(4-6-15)18(19)20/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyVQQDNZRYFJNRTF-UHFFFAOYSA-N
XLogP1.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.99
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

4-phenyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887580
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16887535
3-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-4-propoxybenzenesulfonamide
CID 16887576
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 127266419
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550986
2,5-dimethyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887555
1-cyclopropyl-N-[(4-nitrophenyl)sulfonimidoyl]methanamine
CID 168886753
6-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61215514
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-[(1-methylpiperidin-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 110736321

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide (CID 16887533) is 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide is CC(C)N1CCC(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is VQQDNZRYFJNRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12(2)17-9-7-13(8-10-17)11-16-23(21,22)15-5-3-14(4-6-15)18(19)20/h3-6,12-13,16H,7-11H2,1-2H3.
What are the key properties of 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide?
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 16887533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).