4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide

C14H23N4O4S+ — CID 9186167

IUPAC4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O4S/c1-11(2)15-23(21,22)12-4-5-13(14(10-12)18(19)20)17-8-6-16(3)7-9-17/h4-5,10-11,15H,6-9H2,1-3H3/p+1
InChIKeyZZSHHNQKNFTDRT-UHFFFAOYSA-O
MW343.43 g/mol
LogP-0.38
Rot. Bonds5

About 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide

4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 9186167) has the molecular formula C14H23N4O4S+ and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID9186167
Molecular FormulaC14H23N4O4S+
Molecular Weight343.43 g/mol
Exact Mass343.14
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O4S/c1-11(2)15-23(21,22)12-4-5-13(14(10-12)18(19)20)17-8-6-16(3)7-9-17/h4-5,10-11,15H,6-9H2,1-3H3/p+1
InChIKeyZZSHHNQKNFTDRT-UHFFFAOYSA-O
XLogP-0.38
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
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

1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide
CID 18285328
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 9186167) is 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZZSHHNQKNFTDRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N4O4S/c1-11(2)15-23(21,22)12-4-5-13(14(10-12)18(19)20)17-8-6-16(3)7-9-17/h4-5,10-11,15H,6-9H2,1-3H3/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 343.43 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 9186167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).