N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine

C19H19N3O4S — CID 7569692

IUPACN-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCNc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4S/c1-27(25,26)15-9-10-18(19(13-15)22(23)24)21-12-11-20-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13,20-21H,11-12H2,1H3
InChIKeyJOAVCYHAVYAIDI-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.68
Rot. Bonds7

About N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine

N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine (PubChem CID 7569692) has the molecular formula C19H19N3O4S and a molecular weight of 385.44 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
PubChem CID7569692
Molecular FormulaC19H19N3O4S
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC NameN-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCNc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4S/c1-27(25,26)15-9-10-18(19(13-15)22(23)24)21-12-11-20-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13,20-21H,11-12H2,1H3
InChIKeyJOAVCYHAVYAIDI-UHFFFAOYSA-N
XLogP3.68
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile
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sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
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N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
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3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
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(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
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CID 133277207

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine?
The IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine (CID 7569692) is N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine.
What is the SMILES notation for N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine?
The canonical SMILES for N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine is CS(=O)(=O)c1ccc(NCCNc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine?
The InChIKey is JOAVCYHAVYAIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-27(25,26)15-9-10-18(19(13-15)22(23)24)21-12-11-20-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13,20-21H,11-12H2,1H3.
What are the key properties of N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine?
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine has a molecular weight of 385.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine is sourced from PubChem (CID 7569692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).