3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C19H18F3N3O4S — CID 25391204

IUPAC3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18F3N3O4S/c1-11-8-16(11)18(27)24-23-17(26)12-4-2-7-15(9-12)30(28,29)25-14-6-3-5-13(10-14)19(20,21)22/h2-7,9-11,16,25H,8H2,1H3,(H,23,26)(H,24,27)/t11-,16+/m0/s1
InChIKeyVAOWYLMCQBABOQ-MEDUHNTESA-N
MW441.43 g/mol
LogP2.92
Rot. Bonds5

About 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 25391204) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID25391204
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESC[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H18F3N3O4S/c1-11-8-16(11)18(27)24-23-17(26)12-4-2-7-15(9-12)30(28,29)25-14-6-3-5-13(10-14)19(20,21)22/h2-7,9-11,16,25H,8H2,1H3,(H,23,26)(H,24,27)/t11-,16+/m0/s1
InChIKeyVAOWYLMCQBABOQ-MEDUHNTESA-N
XLogP2.92
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]benzenesulfonamide
CID 25488156
3-[(furan-2-carbonylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2084455
3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24541072
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 55529114
3-[[(2,5-dimethoxyphenyl)sulfonylamino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24684528
N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
N-[(2R)-1-methoxypropan-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26796911
N-[3-(benzenesulfonamido)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46465654
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 41250993

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 25391204) is 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is C[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is VAOWYLMCQBABOQ-MEDUHNTESA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-11-8-16(11)18(27)24-23-17(26)12-4-2-7-15(9-12)30(28,29)25-14-6-3-5-13(10-14)19(20,21)22/h2-7,9-11,16,25H,8H2,1H3,(H,23,26)(H,24,27)/t11-,16+/m0/s1.
What are the key properties of 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 441.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25391204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).