N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide

C20H15ClN4O2S3 — CID 2198285

IUPACN-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
SMILESNc1nnc(S[C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H15ClN4O2S3/c21-12-7-9-13(10-8-12)30(26,27)25-17-14-5-1-3-11-4-2-6-15(16(11)14)18(17)28-20-24-23-19(22)29-20/h1-10,17-18,25H,(H2,22,23)/t17-,18+/m1/s1
InChIKeyVYECXKANTGQYKH-MSOLQXFVSA-N
MW475.02 g/mol
LogP4.79
Rot. Bonds5

About N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide

N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide (PubChem CID 2198285) has the molecular formula C20H15ClN4O2S3 and a molecular weight of 475.02 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
PubChem CID2198285
Molecular FormulaC20H15ClN4O2S3
Molecular Weight475.02 g/mol
Exact Mass474.00
IUPAC NameN-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
SMILESNc1nnc(S[C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C20H15ClN4O2S3/c21-12-7-9-13(10-8-12)30(26,27)25-17-14-5-1-3-11-4-2-6-15(16(11)14)18(17)28-20-24-23-19(22)29-20/h1-10,17-18,25H,(H2,22,23)/t17-,18+/m1/s1
InChIKeyVYECXKANTGQYKH-MSOLQXFVSA-N
XLogP4.79
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345278
N-[(1S,2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
CID 2345235
[(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-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
CID 3669500
4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 3416007
N-[(1R,2S)-2-chloro-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7126086

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide (CID 2198285) is N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide is Nc1nnc(S[C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
The InChIKey is VYECXKANTGQYKH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H15ClN4O2S3/c21-12-7-9-13(10-8-12)30(26,27)25-17-14-5-1-3-11-4-2-6-15(16(11)14)18(17)28-20-24-23-19(22)29-20/h1-10,17-18,25H,(H2,22,23)/t17-,18+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide has a molecular weight of 475.02 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 2198285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).