N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C18H14ClNO2S — CID 7126087

IUPACN-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Cl)c1ccccc1
InChIInChI=1S/C18H14ClNO2S/c19-17-14-10-4-6-12-7-5-11-15(16(12)14)18(17)20-23(21,22)13-8-2-1-3-9-13/h1-11,17-18,20H/t17-,18-/m0/s1
InChIKeyHXTOJBLHWHAHPQ-ROUUACIJSA-N
MW343.84 g/mol
LogP4.15
Rot. Bonds3

About N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 7126087) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID7126087
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC NameN-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Cl)c1ccccc1
InChIInChI=1S/C18H14ClNO2S/c19-17-14-10-4-6-12-7-5-11-15(16(12)14)18(17)20-23(21,22)13-8-2-1-3-9-13/h1-11,17-18,20H/t17-,18-/m0/s1
InChIKeyHXTOJBLHWHAHPQ-ROUUACIJSA-N
XLogP4.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126086
N-[(1R,2R)-2-(diethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7014374
[(1S,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-diethylazanium
CID 7014367
N-[(1R,2R)-2-morpholin-4-ium-4-yl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 6972175
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663
[(1S,2R)-2-[(4-chlorophenyl)sulfonylamino]-1,2-dihydroacenaphthylen-1-yl]-dimethylazanium
CID 7324622
4-chloro-N-[2-(dimethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2898123
N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345278
N-[(1R,2S)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167604
N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345268
4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1336683
4-[2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-N-phenylpiperazine-1-carbothioamide
CID 3792361

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 7126087) is N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Cl)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is HXTOJBLHWHAHPQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H14ClNO2S/c19-17-14-10-4-6-12-7-5-11-15(16(12)14)18(17)20-23(21,22)13-8-2-1-3-9-13/h1-11,17-18,20H/t17-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 343.84 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 7126087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).