N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine

C16H20N4O3S — CID 10383124

IUPACN,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN(N=O)CC3)cccc12
InChIInChI=1S/C16H20N4O3S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)24(22,23)20-11-9-19(17-21)10-12-20/h3-8H,9-12H2,1-2H3
InChIKeyUIJBXBJUPKDQDN-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.89
Rot. Bonds4

About N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine

N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine (PubChem CID 10383124) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
PubChem CID10383124
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN(N=O)CC3)cccc12
InChIInChI=1S/C16H20N4O3S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)24(22,23)20-11-9-19(17-21)10-12-20/h3-8H,9-12H2,1-2H3
InChIKeyUIJBXBJUPKDQDN-UHFFFAOYSA-N
XLogP1.89
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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
[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]-hydroxyimino-oxidoazanium
CID 136674213
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
N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
CID 3865863
2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione
CID 101372708
N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 58656156
(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 93483066
(2R)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 6921745
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 123787937
sodium;5-(dimethylamino)naphthalene-1-sulfonic acid;hydride
CID 173060733
5-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 3720844

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine?
The IUPAC name of N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine (CID 10383124) is N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine.
What is the SMILES notation for N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine?
The canonical SMILES for N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine is CN(C)c1cccc2c(S(=O)(=O)N3CCN(N=O)CC3)cccc12.
What is the InChIKey of N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine?
The InChIKey is UIJBXBJUPKDQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)24(22,23)20-11-9-19(17-21)10-12-20/h3-8H,9-12H2,1-2H3.
What are the key properties of N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine?
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine has a molecular weight of 348.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine is sourced from PubChem (CID 10383124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).