tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate

C14H19ClFNO4S — CID 72575955

IUPACtert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1F)CS(=O)(=O)Cl
InChIInChI=1S/C14H19ClFNO4S/c1-14(2,3)21-13(18)17-11(9-22(15,19)20)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,18)
InChIKeyBDPLEFICDMZAEJ-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate (PubChem CID 72575955) has the molecular formula C14H19ClFNO4S and a molecular weight of 351.83 g/mol. Its IUPAC name is tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
PubChem CID72575955
Molecular FormulaC14H19ClFNO4S
Molecular Weight351.83 g/mol
Exact Mass351.07
IUPAC Nametert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1F)CS(=O)(=O)Cl
InChIInChI=1S/C14H19ClFNO4S/c1-14(2,3)21-13(18)17-11(9-22(15,19)20)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,18)
InChIKeyBDPLEFICDMZAEJ-UHFFFAOYSA-N
XLogP2.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
CID 85362370
tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 158415093
tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
CID 69489029
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771
tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152
tert-butyl N-[1-cyclopropyl-2-[(2-fluorophenyl)methylamino]ethyl]carbamate
CID 103872299
tert-butyl N-[(2R)-4-[3-(benzylcarbamoyl)azetidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 59841170
tert-butyl N-[(2R)-1-chlorosulfonylpropan-2-yl]carbamate
CID 130666310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate (CID 72575955) is tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1F)CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is BDPLEFICDMZAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO4S/c1-14(2,3)21-13(18)17-11(9-22(15,19)20)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 351.83 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 72575955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).