4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C23H17ClN2O2S2 — CID 1336683

IUPAC4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S2/c24-16-10-12-17(13-11-16)30(27,28)26-22-18-7-3-5-15-6-4-8-19(21(15)18)23(22)29-20-9-1-2-14-25-20/h1-14,22-23,26H/t22-,23+/m1/s1
InChIKeyIDKKALMRHLQXGQ-PKTZIBPZSA-N
MW452.99 g/mol
LogP5.75
Rot. Bonds5

About 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 1336683) has the molecular formula C23H17ClN2O2S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID1336683
Molecular FormulaC23H17ClN2O2S2
Molecular Weight452.99 g/mol
Exact Mass452.04
IUPAC Name4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S2/c24-16-10-12-17(13-11-16)30(27,28)26-22-18-7-3-5-15-6-4-8-19(21(15)18)23(22)29-20-9-1-2-14-25-20/h1-14,22-23,26H/t22-,23+/m1/s1
InChIKeyIDKKALMRHLQXGQ-PKTZIBPZSA-N
XLogP5.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663
N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
CID 1304098
4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167670
N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
CID 2198285
4-chloro-N-[(1S,2R)-2-pyridin-2-ylsulfanylcyclohexyl]benzenesulfonamide
CID 1167631
[(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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
CID 2345235
4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 3416007
N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126087
N-[(1R,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126086
N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345278

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 1336683) is 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is IDKKALMRHLQXGQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H17ClN2O2S2/c24-16-10-12-17(13-11-16)30(27,28)26-22-18-7-3-5-15-6-4-8-19(21(15)18)23(22)29-20-9-1-2-14-25-20/h1-14,22-23,26H/t22-,23+/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 452.99 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 1336683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).