N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H32ClN5O4S2 — CID 98420201

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2[C@@H](C)COC)c1
InChIInChI=1S/C25H32ClN5O4S2/c1-5-30(6-2)37(33,34)22-9-7-8-20(14-22)24-28-29-25(31(24)18(3)16-35-4)36-17-23(32)27-15-19-10-12-21(26)13-11-19/h7-14,18H,5-6,15-17H2,1-4H3,(H,27,32)/t18-/m0/s1
InChIKeyKJTHRKYSBDVQQN-SFHVURJKSA-N
MW566.15 g/mol
LogP4.24
Rot. Bonds13

About N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 98420201) has the molecular formula C25H32ClN5O4S2 and a molecular weight of 566.15 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID98420201
Molecular FormulaC25H32ClN5O4S2
Molecular Weight566.15 g/mol
Exact Mass565.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2[C@@H](C)COC)c1
InChIInChI=1S/C25H32ClN5O4S2/c1-5-30(6-2)37(33,34)22-9-7-8-20(14-22)24-28-29-25(31(24)18(3)16-35-4)36-17-23(32)27-15-19-10-12-21(26)13-11-19/h7-14,18H,5-6,15-17H2,1-4H3,(H,27,32)/t18-/m0/s1
InChIKeyKJTHRKYSBDVQQN-SFHVURJKSA-N
XLogP4.24
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.15
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420202
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 42976824
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
2-[[4-butan-2-yl-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16590904
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2376066
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98928285
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98928287

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 98420201) is N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2[C@@H](C)COC)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KJTHRKYSBDVQQN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32ClN5O4S2/c1-5-30(6-2)37(33,34)22-9-7-8-20(14-22)24-28-29-25(31(24)18(3)16-35-4)36-17-23(32)27-15-19-10-12-21(26)13-11-19/h7-14,18H,5-6,15-17H2,1-4H3,(H,27,32)/t18-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 566.15 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 98420201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).