1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

C16H13ClF3N3O4S — CID 4123379

IUPAC1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3N3O4S/c17-11-4-6-13(7-5-11)28(26,27)9-14(24)22-23-15(25)21-12-3-1-2-10(8-12)16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,25)
InChIKeyMDVOEZSBFSBLNF-UHFFFAOYSA-N
MW435.81 g/mol
LogP2.99
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4123379) has the molecular formula C16H13ClF3N3O4S and a molecular weight of 435.81 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4123379
Molecular FormulaC16H13ClF3N3O4S
Molecular Weight435.81 g/mol
Exact Mass435.03
IUPAC Name1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3N3O4S/c17-11-4-6-13(7-5-11)28(26,27)9-14(24)22-23-15(25)21-12-3-1-2-10(8-12)16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,25)
InChIKeyMDVOEZSBFSBLNF-UHFFFAOYSA-N
XLogP2.99
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 52.99
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

2-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3686927
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1488181
1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 134112085
2-(4-chlorophenyl)sulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 44569507
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
3-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 100605483
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
(2,4-dichlorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 4162168
3-(2,5-dichlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 26821529

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 4123379) is 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is O=C(CS(=O)(=O)c1ccc(Cl)cc1)NNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MDVOEZSBFSBLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O4S/c17-11-4-6-13(7-5-11)28(26,27)9-14(24)22-23-15(25)21-12-3-1-2-10(8-12)16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 435.81 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4123379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).