3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C22H25Cl2N5O4S — CID 58499898

IUPAC3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(N3CCOCC3)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N5O4S/c1-3-29-21(15(2)27-34(30,31)18-8-9-19(23)20(24)14-18)25-26-22(29)33-17-6-4-16(5-7-17)28-10-12-32-13-11-28/h4-9,14-15,27H,3,10-13H2,1-2H3/t15-/m1/s1
InChIKeyDDLFJMZPPBZIQD-OAHLLOKOSA-N
MW526.45 g/mol
LogP4.27
Rot. Bonds8

About 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499898) has the molecular formula C22H25Cl2N5O4S and a molecular weight of 526.45 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID58499898
Molecular FormulaC22H25Cl2N5O4S
Molecular Weight526.45 g/mol
Exact Mass525.10
IUPAC Name3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(N3CCOCC3)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2N5O4S/c1-3-29-21(15(2)27-34(30,31)18-8-9-19(23)20(24)14-18)25-26-22(29)33-17-6-4-16(5-7-17)28-10-12-32-13-11-28/h4-9,14-15,27H,3,10-13H2,1-2H3/t15-/m1/s1
InChIKeyDDLFJMZPPBZIQD-OAHLLOKOSA-N
XLogP4.27
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499898) is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2ccc(N3CCOCC3)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is DDLFJMZPPBZIQD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4S/c1-3-29-21(15(2)27-34(30,31)18-8-9-19(23)20(24)14-18)25-26-22(29)33-17-6-4-16(5-7-17)28-10-12-32-13-11-28/h4-9,14-15,27H,3,10-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 526.45 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).