N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine

C22H24N4O4S — CID 3865863

IUPACN,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc12
InChIInChI=1S/C22H24N4O4S/c1-23(2)21-7-3-6-20-19(21)5-4-8-22(20)31(29,30)25-15-13-24(14-16-25)17-9-11-18(12-10-17)26(27)28/h3-12H,13-16H2,1-2H3
InChIKeyYOVGUPDCEFLVDQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.32
Rot. Bonds5

About N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine

N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine (PubChem CID 3865863) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
PubChem CID3865863
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc12
InChIInChI=1S/C22H24N4O4S/c1-23(2)21-7-3-6-20-19(21)5-4-8-22(20)31(29,30)25-15-13-24(14-16-25)17-9-11-18(12-10-17)26(27)28/h3-12H,13-16H2,1-2H3
InChIKeyYOVGUPDCEFLVDQ-UHFFFAOYSA-N
XLogP3.32
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
CID 10383124
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione
CID 101372708
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(8-chloronaphthalen-1-yl)sulfonyl-4-(4-nitrophenyl)piperazine;1,4-dioxane
CID 18531617
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
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine?
The IUPAC name of N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine (CID 3865863) is N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine.
What is the SMILES notation for N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine?
The canonical SMILES for N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine is CN(C)c1cccc2c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc12.
What is the InChIKey of N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine?
The InChIKey is YOVGUPDCEFLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-23(2)21-7-3-6-20-19(21)5-4-8-22(20)31(29,30)25-15-13-24(14-16-25)17-9-11-18(12-10-17)26(27)28/h3-12H,13-16H2,1-2H3.
What are the key properties of N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine?
N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine has a molecular weight of 440.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine is sourced from PubChem (CID 3865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).