4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H14ClFN4O3S2 — CID 90101366

IUPAC4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(C(O)c2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C19H14ClFN4O3S2/c20-12-1-3-14(16(7-12)11-9-23-24-10-11)18(26)15-4-2-13(8-17(15)21)30(27,28)25-19-22-5-6-29-19/h1-10,18,26H,(H,22,25)(H,23,24)
InChIKeyMTTVFFYKPXFAJK-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.21
Rot. Bonds6

About 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 90101366) has the molecular formula C19H14ClFN4O3S2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID90101366
Molecular FormulaC19H14ClFN4O3S2
Molecular Weight464.93 g/mol
Exact Mass464.02
IUPAC Name4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(C(O)c2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C19H14ClFN4O3S2/c20-12-1-3-14(16(7-12)11-9-23-24-10-11)18(26)15-4-2-13(8-17(15)21)30(27,28)25-19-22-5-6-29-19/h1-10,18,26H,(H,22,25)(H,23,24)
InChIKeyMTTVFFYKPXFAJK-UHFFFAOYSA-N
XLogP4.21
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 90101366) is 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(C(O)c2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1.
What is the InChIKey of 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MTTVFFYKPXFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O3S2/c20-12-1-3-14(16(7-12)11-9-23-24-10-11)18(26)15-4-2-13(8-17(15)21)30(27,28)25-19-22-5-6-29-19/h1-10,18,26H,(H,22,25)(H,23,24).
What are the key properties of 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 464.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-hydroxymethyl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 90101366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).