N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide

C27H35N5O3S2 — CID 2338808

IUPACN,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2CC(C)C)c1
InChIInChI=1S/C27H35N5O3S2/c1-6-30(7-2)37(34,35)23-13-10-12-22(16-23)26-28-29-27(31(26)17-19(3)4)36-18-25(33)32-20(5)15-21-11-8-9-14-24(21)32/h8-14,16,19-20H,6-7,15,17-18H2,1-5H3/t20-/m1/s1
InChIKeyLBAATKMIWNEISW-HXUWFJFHSA-N
MW541.74 g/mol
LogP4.70
Rot. Bonds10

About N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2338808) has the molecular formula C27H35N5O3S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2338808
Molecular FormulaC27H35N5O3S2
Molecular Weight541.74 g/mol
Exact Mass541.22
IUPAC NameN,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2CC(C)C)c1
InChIInChI=1S/C27H35N5O3S2/c1-6-30(7-2)37(34,35)23-13-10-12-22(16-23)26-28-29-27(31(26)17-19(3)4)36-18-25(33)32-20(5)15-21-11-8-9-14-24(21)32/h8-14,16,19-20H,6-7,15,17-18H2,1-5H3/t20-/m1/s1
InChIKeyLBAATKMIWNEISW-HXUWFJFHSA-N
XLogP4.70
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 3184597
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
3-[4-amino-5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2390976

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2338808) is N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2CC(C)C)c1.
What is the InChIKey of N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is LBAATKMIWNEISW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N5O3S2/c1-6-30(7-2)37(34,35)23-13-10-12-22(16-23)26-28-29-27(31(26)17-19(3)4)36-18-25(33)32-20(5)15-21-11-8-9-14-24(21)32/h8-14,16,19-20H,6-7,15,17-18H2,1-5H3/t20-/m1/s1.
What are the key properties of N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 541.74 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2338808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).