N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide

C24H28Cl2N6O3S — CID 71049165

IUPACN-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide
SMILESCCn1c(Oc2cccc(N3CCN(C(C)=O)CC3)c2)nnc1[C@@H](C)NS(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2N6O3S/c1-4-32-23(16(2)29-36(34)20-8-9-21(25)22(26)15-20)27-28-24(32)35-19-7-5-6-18(14-19)31-12-10-30(11-13-31)17(3)33/h5-9,14-16,29H,4,10-13H2,1-3H3/t16-,36?/m1/s1
InChIKeyPCAASTWODZXMDL-MCECLDGESA-N
MW551.50 g/mol
LogP4.44
Rot. Bonds8

About N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide

N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide (PubChem CID 71049165) has the molecular formula C24H28Cl2N6O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide
PubChem CID71049165
Molecular FormulaC24H28Cl2N6O3S
Molecular Weight551.50 g/mol
Exact Mass550.13
IUPAC NameN-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide
SMILESCCn1c(Oc2cccc(N3CCN(C(C)=O)CC3)c2)nnc1[C@@H](C)NS(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2N6O3S/c1-4-32-23(16(2)29-36(34)20-8-9-21(25)22(26)15-20)27-28-24(32)35-19-7-5-6-18(14-19)31-12-10-30(11-13-31)17(3)33/h5-9,14-16,29H,4,10-13H2,1-3H3/t16-,36?/m1/s1
InChIKeyPCAASTWODZXMDL-MCECLDGESA-N
XLogP4.44
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide with MolForge

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Related Compounds

1-[4-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]piperazin-1-yl]ethanone
CID 143519307
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
CID 58499330
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 58499800
N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
CID 76805532
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide
CID 58499754
4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
CID 58499630
3,4-dichloro-N-[1-[1-ethyl-5-(4-methylphenoxy)imidazol-2-yl]ethyl]benzenesulfinamide
CID 143522827
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 58500025
3,4-dichloro-N-[(1R)-1-[5-[(2,6-dimethyl-4-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499734
3,4-dichloro-N-[(1R)-1-[5-(3,4-dimethylphenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859106
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
3,4-dichloro-N-[(1R)-1-[5-[4-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499711

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide?
The IUPAC name of N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide (CID 71049165) is N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide.
What is the SMILES notation for N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide?
The canonical SMILES for N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide is CCn1c(Oc2cccc(N3CCN(C(C)=O)CC3)c2)nnc1[C@@H](C)NS(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide?
The InChIKey is PCAASTWODZXMDL-MCECLDGESA-N. The full InChI is InChI=1S/C24H28Cl2N6O3S/c1-4-32-23(16(2)29-36(34)20-8-9-21(25)22(26)15-20)27-28-24(32)35-19-7-5-6-18(14-19)31-12-10-30(11-13-31)17(3)33/h5-9,14-16,29H,4,10-13H2,1-3H3/t16-,36?/m1/s1.
What are the key properties of N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide?
N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide has a molecular weight of 551.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide is sourced from PubChem (CID 71049165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).