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

C24H31BrN6O3S — CID 58499630

IUPAC4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C24H31BrN6O3S/c1-5-31-23(18(3)28-35(32,33)21-9-10-22(25)17(2)15-21)26-27-24(31)34-20-8-6-7-19(16-20)30-13-11-29(4)12-14-30/h6-10,15-16,18,28H,5,11-14H2,1-4H3/t18-/m1/s1
InChIKeyCGIRZBOLRMLUFN-GOSISDBHSA-N
MW563.52 g/mol
LogP3.95
Rot. Bonds8

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

4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide (PubChem CID 58499630) has the molecular formula C24H31BrN6O3S and a molecular weight of 563.52 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
PubChem CID58499630
Molecular FormulaC24H31BrN6O3S
Molecular Weight563.52 g/mol
Exact Mass562.14
IUPAC Name4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C24H31BrN6O3S/c1-5-31-23(18(3)28-35(32,33)21-9-10-22(25)17(2)15-21)26-27-24(31)34-20-8-6-7-19(16-20)30-13-11-29(4)12-14-30/h6-10,15-16,18,28H,5,11-14H2,1-4H3/t18-/m1/s1
InChIKeyCGIRZBOLRMLUFN-GOSISDBHSA-N
XLogP3.95
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of 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) is 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide is CCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
The InChIKey is CGIRZBOLRMLUFN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31BrN6O3S/c1-5-31-23(18(3)28-35(32,33)21-9-10-22(25)17(2)15-21)26-27-24(31)34-20-8-6-7-19(16-20)30-13-11-29(4)12-14-30/h6-10,15-16,18,28H,5,11-14H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide has a molecular weight of 563.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 58499630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).