4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C23H16Cl2FN5O4S2 — CID 71716291

IUPAC4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1)N1CCC1
InChIInChI=1S/C23H16Cl2FN5O4S2/c24-13-5-6-19(14(9-13)17-3-1-4-18(29-17)22(32)31-7-2-8-31)35-20-11-16(26)21(10-15(20)25)37(33,34)30-23-27-12-28-36-23/h1,3-6,9-12H,2,7-8H2,(H,27,28,30)
InChIKeyACESIAOYPOWDHX-UHFFFAOYSA-N
MW580.45 g/mol
LogP5.49
Rot. Bonds7

About 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716291) has the molecular formula C23H16Cl2FN5O4S2 and a molecular weight of 580.45 g/mol. Its IUPAC name is 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716291
Molecular FormulaC23H16Cl2FN5O4S2
Molecular Weight580.45 g/mol
Exact Mass579.00
IUPAC Name4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1)N1CCC1
InChIInChI=1S/C23H16Cl2FN5O4S2/c24-13-5-6-19(14(9-13)17-3-1-4-18(29-17)22(32)31-7-2-8-31)35-20-11-16(26)21(10-15(20)25)37(33,34)30-23-27-12-28-36-23/h1,3-6,9-12H,2,7-8H2,(H,27,28,30)
InChIKeyACESIAOYPOWDHX-UHFFFAOYSA-N
XLogP5.49
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716291) is 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)n1)N1CCC1.
What is the InChIKey of 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ACESIAOYPOWDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O4S2/c24-13-5-6-19(14(9-13)17-3-1-4-18(29-17)22(32)31-7-2-8-31)35-20-11-16(26)21(10-15(20)25)37(33,34)30-23-27-12-28-36-23/h1,3-6,9-12H,2,7-8H2,(H,27,28,30).
What are the key properties of 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 580.45 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).