N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide

C18H14N2O5S — CID 53468341

IUPACN-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(=O)c1ccc2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H14N2O5S/c1-12(21)13-6-7-15-11-16(9-8-14(15)10-13)19-26(24,25)18-5-3-2-4-17(18)20(22)23/h2-11,19H,1H3
InChIKeyCMSZFCSRABYINY-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.75
Rot. Bonds5

About N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide

N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 53468341) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
PubChem CID53468341
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC NameN-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(=O)c1ccc2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H14N2O5S/c1-12(21)13-6-7-15-11-16(9-8-14(15)10-13)19-26(24,25)18-5-3-2-4-17(18)20(22)23/h2-11,19H,1H3
InChIKeyCMSZFCSRABYINY-UHFFFAOYSA-N
XLogP3.75
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
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CID 42388544
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
CID 7517558
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
(2-nitrophenyl) N-(3-acetylphenyl)sulfamate
CID 39434857
N-cyclopropyl-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 40688024
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide (CID 53468341) is N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide is CC(=O)c1ccc2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2c1.
What is the InChIKey of N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is CMSZFCSRABYINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-12(21)13-6-7-15-11-16(9-8-14(15)10-13)19-26(24,25)18-5-3-2-4-17(18)20(22)23/h2-11,19H,1H3.
What are the key properties of N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide?
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 370.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 53468341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).