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

C24H32N6O4S — CID 58499800

IUPACN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H32N6O4S/c1-5-30-23(18(2)27-35(31,32)22-11-9-20(33-4)10-12-22)25-26-24(30)34-21-8-6-7-19(17-21)29-15-13-28(3)14-16-29/h6-12,17-18,27H,5,13-16H2,1-4H3/t18-/m1/s1
InChIKeyTXKBUZZZYSAVHU-GOSISDBHSA-N
MW500.63 g/mol
LogP2.89
Rot. Bonds9

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

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 58499800) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 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]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID58499800
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC NameN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H32N6O4S/c1-5-30-23(18(2)27-35(31,32)22-11-9-20(33-4)10-12-22)25-26-24(30)34-21-8-6-7-19(17-21)29-15-13-28(3)14-16-29/h6-12,17-18,27H,5,13-16H2,1-4H3/t18-/m1/s1
InChIKeyTXKBUZZZYSAVHU-GOSISDBHSA-N
XLogP2.89
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-2,5-dimethoxybenzenesulfonamide
CID 58499754
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
N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
CID 76805532
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499898
3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499905
3,4-dichloro-N-[(1R)-1-[5-[3-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499939
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
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide
CID 58499659
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
CID 58499511
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 58499439

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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide (CID 58499800) is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide.
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]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide is CCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is TXKBUZZZYSAVHU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-5-30-23(18(2)27-35(31,32)22-11-9-20(33-4)10-12-22)25-26-24(30)34-21-8-6-7-19(17-21)29-15-13-28(3)14-16-29/h6-12,17-18,27H,5,13-16H2,1-4H3/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]-4-methoxybenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 500.63 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 58499800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).