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

C25H34N6O5S — CID 58499754

IUPACN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C25H34N6O5S/c1-6-31-24(18(2)28-37(32,33)23-17-20(34-4)10-11-22(23)35-5)26-27-25(31)36-21-9-7-8-19(16-21)30-14-12-29(3)13-15-30/h7-11,16-18,28H,6,12-15H2,1-5H3/t18-/m1/s1
InChIKeyRABURLBZJNAMQZ-GOSISDBHSA-N
MW530.65 g/mol
LogP2.90
Rot. Bonds10

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

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 58499754) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID58499754
Molecular FormulaC25H34N6O5S
Molecular Weight530.65 g/mol
Exact Mass530.23
IUPAC NameN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C25H34N6O5S/c1-6-31-24(18(2)28-37(32,33)23-17-20(34-4)10-11-22(23)35-5)26-27-25(31)36-21-9-7-8-19(16-21)30-14-12-29(3)13-15-30/h7-11,16-18,28H,6,12-15H2,1-5H3/t18-/m1/s1
InChIKeyRABURLBZJNAMQZ-GOSISDBHSA-N
XLogP2.90
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 58499800
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
CID 58499330
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
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
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
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-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-sulfonamide
CID 58499505
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499898
N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide
CID 71049165
3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide
CID 58499594
3,4-dichloro-N-[(1R)-1-[5-(3,4-dimethylphenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859106
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide
CID 58499537

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide (CID 58499754) is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide is CCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is RABURLBZJNAMQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-6-31-24(18(2)28-37(32,33)23-17-20(34-4)10-11-22(23)35-5)26-27-25(31)36-21-9-7-8-19(16-21)30-14-12-29(3)13-15-30/h7-11,16-18,28H,6,12-15H2,1-5H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 530.65 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58499754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).