(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H37N5O3S2 — CID 2413969

IUPAC(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(N)=O)n2-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C27H37N5O3S2/c1-8-31(9-2)37(34,35)21-13-10-12-20(16-21)26-29-30-27(36-19(7)25(28)33)32(26)24-22(17(3)4)14-11-15-23(24)18(5)6/h10-19H,8-9H2,1-7H3,(H2,28,33)/t19-/m0/s1
InChIKeyKDGKOODVORTKHU-IBGZPJMESA-N
MW543.76 g/mol
LogP5.18
Rot. Bonds11

About (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2413969) has the molecular formula C27H37N5O3S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2413969
Molecular FormulaC27H37N5O3S2
Molecular Weight543.76 g/mol
Exact Mass543.23
IUPAC Name(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(N)=O)n2-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C27H37N5O3S2/c1-8-31(9-2)37(34,35)21-13-10-12-20(16-21)26-29-30-27(36-19(7)25(28)33)32(26)24-22(17(3)4)14-11-15-23(24)18(5)6/h10-19H,8-9H2,1-7H3,(H2,28,33)/t19-/m0/s1
InChIKeyKDGKOODVORTKHU-IBGZPJMESA-N
XLogP5.18
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2545529
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
2-[[4-(2,5-dimethoxyphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970569
(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547752
N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 60529429
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855
N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3601438
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2413969) is (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(N)=O)n2-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KDGKOODVORTKHU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37N5O3S2/c1-8-31(9-2)37(34,35)21-13-10-12-20(16-21)26-29-30-27(36-19(7)25(28)33)32(26)24-22(17(3)4)14-11-15-23(24)18(5)6/h10-19H,8-9H2,1-7H3,(H2,28,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 543.76 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2413969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).