3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C22H22Cl2N4O4S — CID 58499882

IUPAC3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc3c(c2)CCC(=O)C3)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N4O4S/c1-3-28-21(13(2)27-33(30,31)18-8-9-19(23)20(24)12-18)25-26-22(28)32-17-7-5-14-10-16(29)6-4-15(14)11-17/h5,7-9,11-13,27H,3-4,6,10H2,1-2H3/t13-/m1/s1
InChIKeyJZVNTVHTSLSOKF-CYBMUJFWSA-N
MW509.42 g/mol
LogP4.49
Rot. Bonds7

About 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499882) has the molecular formula C22H22Cl2N4O4S and a molecular weight of 509.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID58499882
Molecular FormulaC22H22Cl2N4O4S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Name3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc3c(c2)CCC(=O)C3)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N4O4S/c1-3-28-21(13(2)27-33(30,31)18-8-9-19(23)20(24)12-18)25-26-22(28)32-17-7-5-14-10-16(29)6-4-15(14)11-17/h5,7-9,11-13,27H,3-4,6,10H2,1-2H3/t13-/m1/s1
InChIKeyJZVNTVHTSLSOKF-CYBMUJFWSA-N
XLogP4.49
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499882) is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2ccc3c(c2)CCC(=O)C3)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-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is JZVNTVHTSLSOKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S/c1-3-28-21(13(2)27-33(30,31)18-8-9-19(23)20(24)12-18)25-26-22(28)32-17-7-5-14-10-16(29)6-4-15(14)11-17/h5,7-9,11-13,27H,3-4,6,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 509.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).