N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H20F4N2O5S2 — CID 72544206

IUPACN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)cc1C(=O)N1CC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F4N2O5S2/c1-33(29,30)19-8-5-14(22)10-18(19)20(28)26-11-16(12-26)27(15-6-7-15)34(31,32)17-4-2-3-13(9-17)21(23,24)25/h2-5,8-10,15-16H,6-7,11-12H2,1H3
InChIKeySHDLAVPSELPXCM-UHFFFAOYSA-N
MW520.53 g/mol
LogP2.93
Rot. Bonds6

About N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 72544206) has the molecular formula C21H20F4N2O5S2 and a molecular weight of 520.53 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID72544206
Molecular FormulaC21H20F4N2O5S2
Molecular Weight520.53 g/mol
Exact Mass520.07
IUPAC NameN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)cc1C(=O)N1CC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H20F4N2O5S2/c1-33(29,30)19-8-5-14(22)10-18(19)20(28)26-11-16(12-26)27(15-6-7-15)34(31,32)17-4-2-3-13(9-17)21(23,24)25/h2-5,8-10,15-16H,6-7,11-12H2,1H3
InChIKeySHDLAVPSELPXCM-UHFFFAOYSA-N
XLogP2.93
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
N-cyclopropyl-N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23642157
methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
CID 25235371
2-methoxyethyl 4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23642055
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
N-cyclopropyl-N-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23641673
4,4-bis(4-fluorophenyl)but-3-enoic acid;N-[1-[4,4-bis(4-fluorophenyl)but-3-enoyl]piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide;N-cyclopropyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 160753308
N-cyclopropyl-N-[1-[(2S)-4-methyl-2-(3-methylbutylamino)pentanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24877155
N-[(3S)-1-(3-amino-5-methylhexanoyl)piperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 24877270
N-cyclopropyl-3-(1,1-difluoroethyl)-N-[1-[2-(3,4-dihydro-2H-azepin-4-ylmethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 162583303
N-cyclopropyl-N-[1-[2-(methylamino)-3-(3-methylphenyl)propanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 68984680

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 72544206) is N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(F)cc1C(=O)N1CC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SHDLAVPSELPXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O5S2/c1-33(29,30)19-8-5-14(22)10-18(19)20(28)26-11-16(12-26)27(15-6-7-15)34(31,32)17-4-2-3-13(9-17)21(23,24)25/h2-5,8-10,15-16H,6-7,11-12H2,1H3.
What are the key properties of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 520.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)azetidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 72544206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).