4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide

C21H22BrN5O3S — CID 58499698

IUPAC4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1C
InChIInChI=1S/C21H22BrN5O3S/c1-4-27-20(14(3)26-31(28,29)19-8-6-16(22)11-13(19)2)24-25-21(27)30-17-7-5-15-9-10-23-18(15)12-17/h5-12,14,23,26H,4H2,1-3H3/t14-/m1/s1
InChIKeyMHKISPDVWFONSP-CQSZACIVSA-N
MW504.41 g/mol
LogP4.68
Rot. Bonds7

About 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide

4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide (PubChem CID 58499698) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide
PubChem CID58499698
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC Name4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1C
InChIInChI=1S/C21H22BrN5O3S/c1-4-27-20(14(3)26-31(28,29)19-8-6-16(22)11-13(19)2)24-25-21(27)30-17-7-5-15-9-10-23-18(15)12-17/h5-12,14,23,26H,4H2,1-3H3/t14-/m1/s1
InChIKeyMHKISPDVWFONSP-CQSZACIVSA-N
XLogP4.68
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide (CID 58499698) is 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is MHKISPDVWFONSP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22BrN5O3S/c1-4-27-20(14(3)26-31(28,29)19-8-6-16(22)11-13(19)2)24-25-21(27)30-17-7-5-15-9-10-23-18(15)12-17/h5-12,14,23,26H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 504.41 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 58499698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).