N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide

C14H17FN2O3S2 — CID 97074662

IUPACN-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)N[C@@H](C)C[C@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H17FN2O3S2/c1-9(7-13(18)11-3-5-12(15)6-4-11)17-22(19,20)14-8-16-10(2)21-14/h3-6,8-9,13,17-18H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyTYMHILLTTHYMEZ-ZANVPECISA-N
MW344.43 g/mol
LogP2.38
Rot. Bonds6

About N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 97074662) has the molecular formula C14H17FN2O3S2 and a molecular weight of 344.43 g/mol. Its IUPAC name is N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID97074662
Molecular FormulaC14H17FN2O3S2
Molecular Weight344.43 g/mol
Exact Mass344.07
IUPAC NameN-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)N[C@@H](C)C[C@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H17FN2O3S2/c1-9(7-13(18)11-3-5-12(15)6-4-11)17-22(19,20)14-8-16-10(2)21-14/h3-6,8-9,13,17-18H,7H2,1-2H3/t9-,13-/m0/s1
InChIKeyTYMHILLTTHYMEZ-ZANVPECISA-N
XLogP2.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Fluorophenyl)-2-[1-(1,3-thiazol-2-yl)propylamino]ethanol
CID 64481200
1-(3-Fluorophenyl)-2-[1-(1,3-thiazol-2-yl)propylamino]ethanol
CID 64481782
1-(4-Fluorophenyl)-2-[1-(1,3-thiazol-2-yl)propylamino]ethanol
CID 64481799
2-fluoro-5-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 65732195
4-fluoro-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 65732389
2-fluoro-5-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 65732573
3-fluoro-5-(hydroxymethyl)-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 65732580
2,4-difluoro-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 65734688
4-fluoro-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 65734877
4-fluoro-3-(hydroxymethyl)-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 65735223
2,4-difluoro-3-(hydroxymethyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 65736563
2-fluoro-5-(hydroxymethyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 65737135

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 97074662) is N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)N[C@@H](C)C[C@H](O)c2ccc(F)cc2)s1.
What is the InChIKey of N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is TYMHILLTTHYMEZ-ZANVPECISA-N. The full InChI is InChI=1S/C14H17FN2O3S2/c1-9(7-13(18)11-3-5-12(15)6-4-11)17-22(19,20)14-8-16-10(2)21-14/h3-6,8-9,13,17-18H,7H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 344.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 97074662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).