(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

C28H28N6O3S2 — CID 136832278

IUPAC(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H28N6O3S2/c1-18(2)33-39(36,37)23-15-13-21(14-16-23)29-27(35)19(3)38-28-32-31-26(34(28)22-10-5-4-6-11-22)25-17-20-9-7-8-12-24(20)30-25/h4-19,30,33H,1-3H3,(H,29,35)/t19-/m1/s1
InChIKeyLAAORKKAVPGFFK-LJQANCHMSA-N
MW560.71 g/mol
LogP5.22
Rot. Bonds9

About (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 136832278) has the molecular formula C28H28N6O3S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
PubChem CID136832278
Molecular FormulaC28H28N6O3S2
Molecular Weight560.71 g/mol
Exact Mass560.17
IUPAC Name(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)cc1
InChIInChI=1S/C28H28N6O3S2/c1-18(2)33-39(36,37)23-15-13-21(14-16-23)29-27(35)19(3)38-28-32-31-26(34(28)22-10-5-4-6-11-22)25-17-20-9-7-8-12-24(20)30-25/h4-19,30,33H,1-3H3,(H,29,35)/t19-/m1/s1
InChIKeyLAAORKKAVPGFFK-LJQANCHMSA-N
XLogP5.22
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 98418002
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16538125
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
(2R)-N-(4-acetylphenyl)-2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136911514
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 40608681
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (CID 136832278) is (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is LAAORKKAVPGFFK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28N6O3S2/c1-18(2)33-39(36,37)23-15-13-21(14-16-23)29-27(35)19(3)38-28-32-31-26(34(28)22-10-5-4-6-11-22)25-17-20-9-7-8-12-24(20)30-25/h4-19,30,33H,1-3H3,(H,29,35)/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
(2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 560.71 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 136832278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).