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

C21H22ClN5O3S — CID 58499594

IUPAC3-chloro-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)c1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN5O3S/c1-4-27-20(14(3)26-31(28,29)19-7-5-6-17(22)13(19)2)24-25-21(27)30-16-9-8-15-10-11-23-18(15)12-16/h5-12,14,23,26H,4H2,1-3H3/t14-/m1/s1
InChIKeyYLDQXVANPCJBMI-CQSZACIVSA-N
MW459.96 g/mol
LogP4.57
Rot. Bonds7

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

3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide (PubChem CID 58499594) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide
PubChem CID58499594
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name3-chloro-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)c1cccc(Cl)c1C
InChIInChI=1S/C21H22ClN5O3S/c1-4-27-20(14(3)26-31(28,29)19-7-5-6-17(22)13(19)2)24-25-21(27)30-16-9-8-15-10-11-23-18(15)12-16/h5-12,14,23,26H,4H2,1-3H3/t14-/m1/s1
InChIKeyYLDQXVANPCJBMI-CQSZACIVSA-N
XLogP4.57
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide (CID 58499594) is 3-chloro-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 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-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)c1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is YLDQXVANPCJBMI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-4-27-20(14(3)26-31(28,29)19-7-5-6-17(22)13(19)2)24-25-21(27)30-16-9-8-15-10-11-23-18(15)12-16/h5-12,14,23,26H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide?
3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 459.96 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 58499594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).