N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

C20H17N5O2S2 — CID 2345278

IUPACN-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESNc1nc(S[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C20H17N5O2S2/c21-19-22-20(24-23-19)28-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)25-29(26,27)13-8-2-1-3-9-13/h1-11,17-18,25H,(H3,21,22,23,24)/t17-,18+/m0/s1
InChIKeySZVJRGZJZCMGMH-ZWKOTPCHSA-N
MW423.52 g/mol
LogP3.41
Rot. Bonds5

About N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide

N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (PubChem CID 2345278) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
PubChem CID2345278
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC NameN-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
SMILESNc1nc(S[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C20H17N5O2S2/c21-19-22-20(24-23-19)28-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)25-29(26,27)13-8-2-1-3-9-13/h1-11,17-18,25H,(H3,21,22,23,24)/t17-,18+/m0/s1
InChIKeySZVJRGZJZCMGMH-ZWKOTPCHSA-N
XLogP3.41
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,2-dihydroacenaphthylen-1-yl]-4-methylbenzenesulfonamide
CID 2345235
N-[(1S,2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345268
N-[(1R,2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
CID 2198285
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-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1336683
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-[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,2S)-2-(benzenesulfonamido)-1,2-dihydroacenaphthylen-1-yl]-diethylazanium
CID 7014367
N-[(1R,2R)-2-(diethylamino)-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 7014374

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide (CID 2345278) is N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is Nc1nc(S[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)n[nH]1.
What is the InChIKey of N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
The InChIKey is SZVJRGZJZCMGMH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c21-19-22-20(24-23-19)28-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)25-29(26,27)13-8-2-1-3-9-13/h1-11,17-18,25H,(H3,21,22,23,24)/t17-,18+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide?
N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide has a molecular weight of 423.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide is sourced from PubChem (CID 2345278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).