5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine

C17H17N3O2S — CID 147140080

IUPAC5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine
SMILES[H]/N=C(\C1=CC(N)=CCC1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C17H17N3O2S/c18-12-8-9-15(19)14(10-12)17(20)23(21,22)16-7-3-5-11-4-1-2-6-13(11)16/h1-8,10,15,20H,9,18-19H2/b20-17+
InChIKeyBRXZRWVIJOLQAX-LVZFUZTISA-N
MW327.41 g/mol
LogP2.09
Rot. Bonds2

About 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine

5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 147140080) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID147140080
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine
SMILES[H]/N=C(\C1=CC(N)=CCC1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C17H17N3O2S/c18-12-8-9-15(19)14(10-12)17(20)23(21,22)16-7-3-5-11-4-1-2-6-13(11)16/h1-8,10,15,20H,9,18-19H2/b20-17+
InChIKeyBRXZRWVIJOLQAX-LVZFUZTISA-N
XLogP2.09
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline
CID 143426593
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-N-(piperidin-4-ylmethyl)benzene-1,4-diamine
CID 143426554
4-(2-aminoethoxy)-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411833
4-[2-(dimethylamino)ethoxy]-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411869
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline
CID 89378484
4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 89374669
naphthalene-1-sulfonic acid
CID 158712346
methanamine;naphthalene-1-sulfonic acid
CID 174421353
azane;naphthalene-1-sulfonamide
CID 174765300
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270

Frequently Asked Questions

What is the IUPAC name of 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine (CID 147140080) is 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine is [H]/N=C(\C1=CC(N)=CCC1N)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is BRXZRWVIJOLQAX-LVZFUZTISA-N. The full InChI is InChI=1S/C17H17N3O2S/c18-12-8-9-15(19)14(10-12)17(20)23(21,22)16-7-3-5-11-4-1-2-6-13(11)16/h1-8,10,15,20H,9,18-19H2/b20-17+.
What are the key properties of 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine?
5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 327.41 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 147140080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).