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

C17H17ClN4O2S2 — CID 2345300

IUPAC4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
SMILESCn1cnnc1S[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN4O2S2/c1-22-12-19-21-17(22)25-16(13-5-3-2-4-6-13)11-20-26(23,24)15-9-7-14(18)8-10-15/h2-10,12,16,20H,11H2,1H3/t16-/m0/s1
InChIKeyMXBHCRYYBWZFTG-INIZCTEOSA-N
MW408.94 g/mol
LogP3.28
Rot. Bonds7

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

4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide (PubChem CID 2345300) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
PubChem CID2345300
Molecular FormulaC17H17ClN4O2S2
Molecular Weight408.94 g/mol
Exact Mass408.05
IUPAC Name4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
SMILESCn1cnnc1S[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN4O2S2/c1-22-12-19-21-17(22)25-16(13-5-3-2-4-6-13)11-20-26(23,24)15-9-7-14(18)8-10-15/h2-10,12,16,20H,11H2,1H3/t16-/m0/s1
InChIKeyMXBHCRYYBWZFTG-INIZCTEOSA-N
XLogP3.28
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
CID 2402124
4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 4626660
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
CID 4544366
N-[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide
CID 2345318
3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 60591920
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]benzenesulfonamide
CID 1081831
4-chloro-N-[(2S)-2-[4-[(1S)-2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 7067570
4-chloro-N-[(1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 1167670
N-[(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 40942789
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 135347426

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide (CID 2345300) is 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide is Cn1cnnc1S[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is MXBHCRYYBWZFTG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c1-22-12-19-21-17(22)25-16(13-5-3-2-4-6-13)11-20-26(23,24)15-9-7-14(18)8-10-15/h2-10,12,16,20H,11H2,1H3/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 408.94 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 2345300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).