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

C21H21ClFN5O3S — CID 58499369

IUPAC3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(F)cc(Cl)c1C
InChIInChI=1S/C21H21ClFN5O3S/c1-4-28-20(13(3)27-32(29,30)19-10-15(23)9-17(22)12(19)2)25-26-21(28)31-16-6-5-14-7-8-24-18(14)11-16/h5-11,13,24,27H,4H2,1-3H3/t13-/m1/s1
InChIKeyLTVWMESIBLYKKN-CYBMUJFWSA-N
MW477.95 g/mol
LogP4.71
Rot. Bonds7

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

3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 58499369) has the molecular formula C21H21ClFN5O3S and a molecular weight of 477.95 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]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID58499369
Molecular FormulaC21H21ClFN5O3S
Molecular Weight477.95 g/mol
Exact Mass477.10
IUPAC Name3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(F)cc(Cl)c1C
InChIInChI=1S/C21H21ClFN5O3S/c1-4-28-20(13(3)27-32(29,30)19-10-15(23)9-17(22)12(19)2)25-26-21(28)31-16-6-5-14-7-8-24-18(14)11-16/h5-11,13,24,27H,4H2,1-3H3/t13-/m1/s1
InChIKeyLTVWMESIBLYKKN-CYBMUJFWSA-N
XLogP4.71
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.71
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]-5-fluoro-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]-5-fluoro-2-methylbenzenesulfonamide (CID 58499369) is 3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2-methylbenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(F)cc(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]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is LTVWMESIBLYKKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S/c1-4-28-20(13(3)27-32(29,30)19-10-15(23)9-17(22)12(19)2)25-26-21(28)31-16-6-5-14-7-8-24-18(14)11-16/h5-11,13,24,27H,4H2,1-3H3/t13-/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]-5-fluoro-2-methylbenzenesulfonamide?
3-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 477.95 g/mol, XLogP of 4.71, 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]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 58499369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).