3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide

C12H17N3O5S — CID 62349516

IUPAC3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-12(11(7-10)15(16)17)20-8-9-3-5-14-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
InChIKeyKRMSXEWXYFCMCY-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.62
Rot. Bonds5

About 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide

3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide (PubChem CID 62349516) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
PubChem CID62349516
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-12(11(7-10)15(16)17)20-8-9-3-5-14-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
InChIKeyKRMSXEWXYFCMCY-UHFFFAOYSA-N
XLogP0.62
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
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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Related Compounds

N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465
4-[(3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126715
4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 67126502
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
CID 67126683
4-[[(1S,3R)-3-morpholin-4-ylcyclopentyl]methoxy]-3-nitrobenzenesulfonamide
CID 67126637
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
4-(cyclopentylmethoxy)-3-methylbenzenesulfonamide
CID 61344661
4-(cyclobutylmethoxy)-3-methylbenzenesulfonamide
CID 65459454
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide (CID 62349516) is 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide is NS(=O)(=O)c1ccc(OCC2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
The InChIKey is KRMSXEWXYFCMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-12(11(7-10)15(16)17)20-8-9-3-5-14-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19).
What are the key properties of 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide?
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 62349516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).