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

C22H16ClN3O2S2 — CID 1167663

IUPAC4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ncccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3O2S2/c23-15-8-10-16(11-9-15)30(27,28)26-20-17-6-1-4-14-5-2-7-18(19(14)17)21(20)29-22-24-12-3-13-25-22/h1-13,20-21,26H/t20-,21-/m1/s1
InChIKeyYUSYZMOUGDECMP-NHCUHLMSSA-N
MW453.98 g/mol
LogP5.15
Rot. Bonds5

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

4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 1167663) has the molecular formula C22H16ClN3O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID1167663
Molecular FormulaC22H16ClN3O2S2
Molecular Weight453.98 g/mol
Exact Mass453.04
IUPAC Name4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ncccn1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3O2S2/c23-15-8-10-16(11-9-15)30(27,28)26-20-17-6-1-4-14-5-2-7-18(19(14)17)21(20)29-22-24-12-3-13-25-22/h1-13,20-21,26H/t20-,21-/m1/s1
InChIKeyYUSYZMOUGDECMP-NHCUHLMSSA-N
XLogP5.15
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 1167663) is 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ncccn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is YUSYZMOUGDECMP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H16ClN3O2S2/c23-15-8-10-16(11-9-15)30(27,28)26-20-17-6-1-4-14-5-2-7-18(19(14)17)21(20)29-22-24-12-3-13-25-22/h1-13,20-21,26H/t20-,21-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 453.98 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 1167663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).