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

C25H24N6O4S — CID 58499659

IUPACN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C25H24N6O4S/c1-3-31-24(28-29-25(31)35-21-5-4-18-10-15-27-23(18)16-21)17(2)30-36(32,33)22-8-6-19(7-9-22)34-20-11-13-26-14-12-20/h4-17,27,30H,3H2,1-2H3/t17-/m1/s1
InChIKeyHKCTUPSSCFABRD-QGZVFWFLSA-N
MW504.57 g/mol
LogP4.80
Rot. Bonds9

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

N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide (PubChem CID 58499659) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide
PubChem CID58499659
Molecular FormulaC25H24N6O4S
Molecular Weight504.57 g/mol
Exact Mass504.16
IUPAC NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C25H24N6O4S/c1-3-31-24(28-29-25(31)35-21-5-4-18-10-15-27-23(18)16-21)17(2)30-36(32,33)22-8-6-19(7-9-22)34-20-11-13-26-14-12-20/h4-17,27,30H,3H2,1-2H3/t17-/m1/s1
InChIKeyHKCTUPSSCFABRD-QGZVFWFLSA-N
XLogP4.80
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-pyridin-4-yloxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide (CID 58499659) is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide?
The InChIKey is HKCTUPSSCFABRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-3-31-24(28-29-25(31)35-21-5-4-18-10-15-27-23(18)16-21)17(2)30-36(32,33)22-8-6-19(7-9-22)34-20-11-13-26-14-12-20/h4-17,27,30H,3H2,1-2H3/t17-/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]-4-pyridin-4-yloxybenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-pyridin-4-yloxybenzenesulfonamide has a molecular weight of 504.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-pyridin-4-yloxybenzenesulfonamide is sourced from PubChem (CID 58499659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).