4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C21H17ClN4O2S2 — CID 1167670

IUPAC4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESCn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2S2/c1-26-12-23-24-21(26)29-20-17-7-3-5-13-4-2-6-16(18(13)17)19(20)25-30(27,28)15-10-8-14(22)9-11-15/h2-12,19-20,25H,1H3/t19-,20-/m1/s1
InChIKeyREKTYARKPPJXLR-WOJBJXKFSA-N
MW456.98 g/mol
LogP4.49
Rot. Bonds5

About 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 1167670) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID1167670
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC Name4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESCn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2S2/c1-26-12-23-24-21(26)29-20-17-7-3-5-13-4-2-6-16(18(13)17)19(20)25-30(27,28)15-10-8-14(22)9-11-15/h2-12,19-20,25H,1H3/t19-,20-/m1/s1
InChIKeyREKTYARKPPJXLR-WOJBJXKFSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

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-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 3416007
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663
4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1336683
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-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]benzenesulfonamide
CID 1081831
N-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
CID 3669500
[(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-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 2345300
N-[(1S,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126087

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 1167670) is 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is Cn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is REKTYARKPPJXLR-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c1-26-12-23-24-21(26)29-20-17-7-3-5-13-4-2-6-16(18(13)17)19(20)25-30(27,28)15-10-8-14(22)9-11-15/h2-12,19-20,25H,1H3/t19-,20-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 456.98 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 1167670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).