N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine

C22H24N4O4S — CID 4789527

IUPACN'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2cccc3ccccc23)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H24N4O4S/c27-26(28)18-10-11-21(22(16-18)31(29,30)25-14-3-4-15-25)24-13-12-23-20-9-5-7-17-6-1-2-8-19(17)20/h1-2,5-11,16,23-24H,3-4,12-15H2
InChIKeyFFOGTMNIFAOHRG-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.06
Rot. Bonds8

About N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine

N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine (PubChem CID 4789527) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
PubChem CID4789527
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2cccc3ccccc23)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H24N4O4S/c27-26(28)18-10-11-21(22(16-18)31(29,30)25-14-3-4-15-25)24-13-12-23-20-9-5-7-17-6-1-2-8-19(17)20/h1-2,5-11,16,23-24H,3-4,12-15H2
InChIKeyFFOGTMNIFAOHRG-UHFFFAOYSA-N
XLogP4.06
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.06
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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4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
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N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
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2-[2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
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4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567
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2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
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(2S)-2-(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-3-pyridin-2-ylpropan-1-ol
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Frequently Asked Questions

What is the IUPAC name of N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine (CID 4789527) is N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2cccc3ccccc23)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine?
The InChIKey is FFOGTMNIFAOHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c27-26(28)18-10-11-21(22(16-18)31(29,30)25-14-3-4-15-25)24-13-12-23-20-9-5-7-17-6-1-2-8-19(17)20/h1-2,5-11,16,23-24H,3-4,12-15H2.
What are the key properties of N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine?
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine has a molecular weight of 440.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 4789527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).