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

C21H23N5O3S — CID 58499511

IUPACN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C21H23N5O3S/c1-4-26-20(15(3)25-30(27,28)18-7-5-6-14(2)12-18)23-24-21(26)29-17-9-8-16-10-11-22-19(16)13-17/h5-13,15,22,25H,4H2,1-3H3/t15-/m1/s1
InChIKeyRPYKNKBLCIUXCB-OAHLLOKOSA-N
MW425.51 g/mol
LogP3.92
Rot. Bonds7

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

N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide (PubChem CID 58499511) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
PubChem CID58499511
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C21H23N5O3S/c1-4-26-20(15(3)25-30(27,28)18-7-5-6-14(2)12-18)23-24-21(26)29-17-9-8-16-10-11-22-19(16)13-17/h5-13,15,22,25H,4H2,1-3H3/t15-/m1/s1
InChIKeyRPYKNKBLCIUXCB-OAHLLOKOSA-N
XLogP3.92
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide (CID 58499511) is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
The InChIKey is RPYKNKBLCIUXCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-26-20(15(3)25-30(27,28)18-7-5-6-14(2)12-18)23-24-21(26)29-17-9-8-16-10-11-22-19(16)13-17/h5-13,15,22,25H,4H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 58499511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).