tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate

C18H23FN2O5S2 — CID 69413728

IUPACtert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
SMILESCN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1ccsc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O5S2/c1-18(2,3)26-17(23)20-16-15(9-10-27-16)28(24,25)21(4)11-14(22)12-5-7-13(19)8-6-12/h5-10,14,22H,11H2,1-4H3,(H,20,23)
InChIKeyNYVGVLPIMPNNKW-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate

tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate (PubChem CID 69413728) has the molecular formula C18H23FN2O5S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
PubChem CID69413728
Molecular FormulaC18H23FN2O5S2
Molecular Weight430.52 g/mol
Exact Mass430.10
IUPAC Nametert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate
SMILESCN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1ccsc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O5S2/c1-18(2,3)26-17(23)20-16-15(9-10-27-16)28(24,25)21(4)11-14(22)12-5-7-13(19)8-6-12/h5-10,14,22H,11H2,1-4H3,(H,20,23)
InChIKeyNYVGVLPIMPNNKW-UHFFFAOYSA-N
XLogP3.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate
CID 69414003
5-acetyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-methylthiophene-3-sulfonamide
CID 90875860
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
[[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-propan-2-ylcarbamate
CID 72803456
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
CID 21098669
[(Z)-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]-5,6-dihydro-4H-1-benzothiophen-7-ylidene]amino] N-(2-methoxyphenyl)carbamate
CID 21098688
tert-butyl N-[4-[[4-(4-fluorophenyl)phenyl]-hydroxymethyl]phenyl]carbamate
CID 155206873
methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
CID 97061464
tert-butyl N-[(2S)-1-[methyl-(4-propan-2-ylphenyl)sulfonylamino]propan-2-yl]carbamate
CID 110315317
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 43402885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate (CID 69413728) is tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate is CN(CC(O)c1ccc(F)cc1)S(=O)(=O)c1ccsc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate?
The InChIKey is NYVGVLPIMPNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O5S2/c1-18(2,3)26-17(23)20-16-15(9-10-27-16)28(24,25)21(4)11-14(22)12-5-7-13(19)8-6-12/h5-10,14,22H,11H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate?
tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate has a molecular weight of 430.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfamoyl]thiophen-2-yl]carbamate is sourced from PubChem (CID 69413728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).