1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium

C18H29N4O4S+ — CID 9311501

IUPAC1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CCC[NH+](C)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H28N4O4S/c1-15-6-10-21(11-7-15)27(25,26)16-4-5-17(18(14-16)22(23)24)20-9-3-8-19(2)12-13-20/h4-5,14-15H,3,6-13H2,1-2H3/p+1
InChIKeyHOQDMCREJYAOOL-UHFFFAOYSA-O
MW397.52 g/mol
LogP0.74
Rot. Bonds4

About 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium

1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium (PubChem CID 9311501) has the molecular formula C18H29N4O4S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
PubChem CID9311501
Molecular FormulaC18H29N4O4S+
Molecular Weight397.52 g/mol
Exact Mass397.19
IUPAC Name1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CCC[NH+](C)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H28N4O4S/c1-15-6-10-21(11-7-15)27(25,26)16-4-5-17(18(14-16)22(23)24)20-9-3-8-19(2)12-13-20/h4-5,14-15H,3,6-13H2,1-2H3/p+1
InChIKeyHOQDMCREJYAOOL-UHFFFAOYSA-O
XLogP0.74
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.74
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

1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
CID 9182271
4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
CID 42962412
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium?
The IUPAC name of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium (CID 9311501) is 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium.
What is the SMILES notation for 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium?
The canonical SMILES for 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium is CC1CCN(S(=O)(=O)c2ccc(N3CCC[NH+](C)CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium?
The InChIKey is HOQDMCREJYAOOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O4S/c1-15-6-10-21(11-7-15)27(25,26)16-4-5-17(18(14-16)22(23)24)20-9-3-8-19(2)12-13-20/h4-5,14-15H,3,6-13H2,1-2H3/p+1.
What are the key properties of 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium?
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium has a molecular weight of 397.52 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium is sourced from PubChem (CID 9311501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).