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YMDYEZDQWPWAFN-UHFFFAOYSA-N

C20H14ClN5O3S2 — CID 59436599

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C20H14ClN5O3S2/c1-26-17(6-7-24-26)16-11-14(21)2-4-19(16)29-18-5-3-15(10-13(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25)
InChIKeyYMDYEZDQWPWAFN-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.66
Rot. Bonds6

About YMDYEZDQWPWAFN-UHFFFAOYSA-N

YMDYEZDQWPWAFN-UHFFFAOYSA-N (PubChem CID 59436599) has the molecular formula C20H14ClN5O3S2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameYMDYEZDQWPWAFN-UHFFFAOYSA-N
PubChem CID59436599
Molecular FormulaC20H14ClN5O3S2
Molecular Weight471.95 g/mol
Exact Mass471.02
IUPAC Name4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C20H14ClN5O3S2/c1-26-17(6-7-24-26)16-11-14(21)2-4-19(16)29-18-5-3-15(10-13(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25)
InChIKeyYMDYEZDQWPWAFN-UHFFFAOYSA-N
XLogP4.66
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of YMDYEZDQWPWAFN-UHFFFAOYSA-N?
The IUPAC name of YMDYEZDQWPWAFN-UHFFFAOYSA-N (CID 59436599) is 4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for YMDYEZDQWPWAFN-UHFFFAOYSA-N?
The canonical SMILES for YMDYEZDQWPWAFN-UHFFFAOYSA-N is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N.
What is the InChIKey of YMDYEZDQWPWAFN-UHFFFAOYSA-N?
The InChIKey is YMDYEZDQWPWAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3S2/c1-26-17(6-7-24-26)16-11-14(21)2-4-19(16)29-18-5-3-15(10-13(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25).
What are the key properties of YMDYEZDQWPWAFN-UHFFFAOYSA-N?
YMDYEZDQWPWAFN-UHFFFAOYSA-N has a molecular weight of 471.95 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for YMDYEZDQWPWAFN-UHFFFAOYSA-N is sourced from PubChem (CID 59436599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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