[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium

C16H21N5O4S — CID 136674213

IUPAC[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN([N+]([O-])=NO)CC3)cccc12
InChIInChI=1S/C16H21N5O4S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)26(24,25)20-11-9-19(10-12-20)21(23)17-22/h3-8,22H,9-12H2,1-2H3
InChIKeyVESVHFPMWVQGLZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.48
Rot. Bonds4

About [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium

[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium (PubChem CID 136674213) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium
PubChem CID136674213
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN([N+]([O-])=NO)CC3)cccc12
InChIInChI=1S/C16H21N5O4S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)26(24,25)20-11-9-19(10-12-20)21(23)17-22/h3-8,22H,9-12H2,1-2H3
InChIKeyVESVHFPMWVQGLZ-UHFFFAOYSA-N
XLogP1.48
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 15025915
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
CID 10383124
N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
CID 3865863
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
N,N-dimethyl-5-[4-(1-phenylethyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
CID 3845177
2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione
CID 101372708
(2R)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 6921745
N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 58656156
5-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 3720844
sodium;5-(dimethylamino)naphthalene-1-sulfonic acid;hydride
CID 173060733
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 123787937
(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 93483066

Frequently Asked Questions

What is the IUPAC name of [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium?
The IUPAC name of [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium (CID 136674213) is [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium.
What is the SMILES notation for [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium?
The canonical SMILES for [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium is CN(C)c1cccc2c(S(=O)(=O)N3CCN([N+]([O-])=NO)CC3)cccc12.
What is the InChIKey of [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium?
The InChIKey is VESVHFPMWVQGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)26(24,25)20-11-9-19(10-12-20)21(23)17-22/h3-8,22H,9-12H2,1-2H3.
What are the key properties of [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium?
[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium has a molecular weight of 379.44 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 136674213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).