3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C19H18ClFN2O3S2 — CID 87757121

IUPAC3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C[C@@H](O)Cc2ccccc2F)cs1
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-16(20)6-4-8-18(12)28(25,26)23-19-22-14(11-27-19)10-15(24)9-13-5-2-3-7-17(13)21/h2-8,11,15,24H,9-10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyUXHLGXBPLVCVNU-HNNXBMFYSA-N
MW440.95 g/mol
LogP4.19
Rot. Bonds7

About 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 87757121) has the molecular formula C19H18ClFN2O3S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID87757121
Molecular FormulaC19H18ClFN2O3S2
Molecular Weight440.95 g/mol
Exact Mass440.04
IUPAC Name3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C[C@@H](O)Cc2ccccc2F)cs1
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-16(20)6-4-8-18(12)28(25,26)23-19-22-14(11-27-19)10-15(24)9-13-5-2-3-7-17(13)21/h2-8,11,15,24H,9-10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyUXHLGXBPLVCVNU-HNNXBMFYSA-N
XLogP4.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 87757121) is 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C[C@@H](O)Cc2ccccc2F)cs1.
What is the InChIKey of 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is UXHLGXBPLVCVNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S2/c1-12-16(20)6-4-8-18(12)28(25,26)23-19-22-14(11-27-19)10-15(24)9-13-5-2-3-7-17(13)21/h2-8,11,15,24H,9-10H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(2S)-3-(2-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 87757121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).