benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid

C17H17FN2O4S — CID 18767815

IUPACbenzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C1CN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H17FN2O4S/c18-14-6-8-16(9-7-14)25(23,24)19-11-15(12-19)20(17(21)22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,21,22)
InChIKeyLUOWTTZAOAUMJI-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.38
Rot. Bonds5

About benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid

benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid (PubChem CID 18767815) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
PubChem CID18767815
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Namebenzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C1CN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H17FN2O4S/c18-14-6-8-16(9-7-14)25(23,24)19-11-15(12-19)20(17(21)22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,21,22)
InChIKeyLUOWTTZAOAUMJI-UHFFFAOYSA-N
XLogP2.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-cyclopropyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 38251954
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
CID 53164927
1-(benzenesulfonyl)-N-benzyl-N-cyclopropylpiperidine-3-carboxamide
CID 46438624
N-benzyl-N-cyclopropyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 46420855
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
3-benzyl-7-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 3078265
(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40917264
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid (CID 18767815) is benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid is O=C(O)N(Cc1ccccc1)C1CN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid?
The InChIKey is LUOWTTZAOAUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c18-14-6-8-16(9-7-14)25(23,24)19-11-15(12-19)20(17(21)22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,21,22).
What are the key properties of benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid?
benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid has a molecular weight of 364.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid is sourced from PubChem (CID 18767815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).