2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline

C17H13N3O4S — CID 143426593

IUPAC2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline
SMILES[H]/N=C(\c1cc([N+](=O)[O-])ccc1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C17H13N3O4S/c18-15-9-8-12(20(21)22)10-14(15)17(19)25(23,24)16-7-3-5-11-4-1-2-6-13(11)16/h1-10,19H,18H2/b19-17+
InChIKeyNLYZKJKSTMIVJH-HTXNQAPBSA-N
MW355.38 g/mol
LogP3.13
Rot. Bonds3

About 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline

2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline (PubChem CID 143426593) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline
PubChem CID143426593
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline
SMILES[H]/N=C(\c1cc([N+](=O)[O-])ccc1N)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C17H13N3O4S/c18-15-9-8-12(20(21)22)10-14(15)17(19)25(23,24)16-7-3-5-11-4-1-2-6-13(11)16/h1-10,19H,18H2/b19-17+
InChIKeyNLYZKJKSTMIVJH-HTXNQAPBSA-N
XLogP3.13
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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-N-(piperidin-4-ylmethyl)benzene-1,4-diamine
CID 143426554
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
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
4-nitro-2-(2,2,2-trifluoroethanimidoyl)aniline
CID 155135045
1-(2-amino-5-nitrophenyl)-1-iminopropan-2-ol
CID 155482630
5-(C-naphthalen-1-ylsulfonylcarbonimidoyl)cyclohexa-1,5-diene-1,4-diamine
CID 147140080
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
(2-amino-5-nitrophenyl) 6-aminonaphthalene-1-sulfonate
CID 88699900
2-naphthalen-1-yloxy-5-nitroaniline
CID 62508135

Frequently Asked Questions

What is the IUPAC name of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline?
The IUPAC name of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline (CID 143426593) is 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline.
What is the SMILES notation for 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline?
The canonical SMILES for 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline is [H]/N=C(\c1cc([N+](=O)[O-])ccc1N)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline?
The InChIKey is NLYZKJKSTMIVJH-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H13N3O4S/c18-15-9-8-12(20(21)22)10-14(15)17(19)25(23,24)16-7-3-5-11-4-1-2-6-13(11)16/h1-10,19H,18H2/b19-17+.
What are the key properties of 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline?
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline has a molecular weight of 355.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-nitroaniline is sourced from PubChem (CID 143426593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).