3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

C17H15F4N3O3S — CID 146302503

IUPAC3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESNC[C@@H]1CCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C17H15F4N3O3S/c18-12-2-1-9(5-15(12)28(26,27)24-4-3-11(24)8-22)17(25)23-10-6-13(19)16(21)14(20)7-10/h1-2,5-7,11H,3-4,8,22H2,(H,23,25)/t11-/m0/s1
InChIKeyAWBWSDDHEWWSOI-NSHDSACASA-N
MW417.38 g/mol
LogP2.22
Rot. Bonds5

About 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 146302503) has the molecular formula C17H15F4N3O3S and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID146302503
Molecular FormulaC17H15F4N3O3S
Molecular Weight417.38 g/mol
Exact Mass417.08
IUPAC Name3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESNC[C@@H]1CCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C17H15F4N3O3S/c18-12-2-1-9(5-15(12)28(26,27)24-4-3-11(24)8-22)17(25)23-10-6-13(19)16(21)14(20)7-10/h1-2,5-7,11H,3-4,8,22H2,(H,23,25)/t11-/m0/s1
InChIKeyAWBWSDDHEWWSOI-NSHDSACASA-N
XLogP2.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
CID 146301412
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
tert-butyl N-[[4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylmorpholin-3-yl]methyl]carbamate
CID 146304028
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (CID 146302503) is 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is NC[C@@H]1CCN1S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is AWBWSDDHEWWSOI-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F4N3O3S/c18-12-2-1-9(5-15(12)28(26,27)24-4-3-11(24)8-22)17(25)23-10-6-13(19)16(21)14(20)7-10/h1-2,5-7,11H,3-4,8,22H2,(H,23,25)/t11-/m0/s1.
What are the key properties of 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 417.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 146302503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).