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

C20H16ClN5O2S2 — CID 1304098

IUPACN-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
SMILESNn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5O2S2/c21-13-7-9-14(10-8-13)30(27,28)25-18-15-5-1-3-12-4-2-6-16(17(12)15)19(18)29-20-24-23-11-26(20)22/h1-11,18-19,25H,22H2/t18-,19+/m0/s1
InChIKeyCVZLKWAZYVPWRC-RBUKOAKNSA-N
MW457.97 g/mol
LogP3.67
Rot. Bonds5

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

N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide (PubChem CID 1304098) has the molecular formula C20H16ClN5O2S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
PubChem CID1304098
Molecular FormulaC20H16ClN5O2S2
Molecular Weight457.97 g/mol
Exact Mass457.04
IUPAC NameN-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide
SMILESNn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5O2S2/c21-13-7-9-14(10-8-13)30(27,28)25-18-15-5-1-3-12-4-2-6-16(17(12)15)19(18)29-20-24-23-11-26(20)22/h1-11,18-19,25H,22H2/t18-,19+/m0/s1
InChIKeyCVZLKWAZYVPWRC-RBUKOAKNSA-N
XLogP3.67
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167670
4-chloro-N-[(1R,2S)-2-pyridin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1336683
4-chloro-N-[(1R,2R)-2-pyrimidin-2-ylsulfanyl-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167663
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-[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
[(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
N-[(1S,2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 2345278
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide (CID 1304098) is N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide is Nn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
The InChIKey is CVZLKWAZYVPWRC-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H16ClN5O2S2/c21-13-7-9-14(10-8-13)30(27,28)25-18-15-5-1-3-12-4-2-6-16(17(12)15)19(18)29-20-24-23-11-26(20)22/h1-11,18-19,25H,22H2/t18-,19+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide?
N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide has a molecular weight of 457.97 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 1304098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).