1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C19H13Cl2F3N2O3S2 — CID 16678896

IUPAC1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1scc(S(=O)(=O)Cc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C19H13Cl2F3N2O3S2/c20-13-6-4-11(5-7-13)10-31(28,29)15-9-30-17(16(15)21)26-18(27)25-14-3-1-2-12(8-14)19(22,23)24/h1-9H,10H2,(H2,25,26,27)
InChIKeyJHHRBIMIYBSLNP-UHFFFAOYSA-N
MW509.36 g/mol
LogP6.69
Rot. Bonds5

About 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 16678896) has the molecular formula C19H13Cl2F3N2O3S2 and a molecular weight of 509.36 g/mol. Its IUPAC name is 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID16678896
Molecular FormulaC19H13Cl2F3N2O3S2
Molecular Weight509.36 g/mol
Exact Mass507.97
IUPAC Name1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1scc(S(=O)(=O)Cc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C19H13Cl2F3N2O3S2/c20-13-6-4-11(5-7-13)10-31(28,29)15-9-30-17(16(15)21)26-18(27)25-14-3-1-2-12(8-14)19(22,23)24/h1-9H,10H2,(H2,25,26,27)
InChIKeyJHHRBIMIYBSLNP-UHFFFAOYSA-N
XLogP6.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-propylsulfonylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 16678892
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
1-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4123379
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 2730699
2-[(4-chlorophenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108998161
2-(4-chlorophenyl)sulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 44569507
3-(2,5-dichlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 26821529
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 16678896) is 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1scc(S(=O)(=O)Cc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JHHRBIMIYBSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O3S2/c20-13-6-4-11(5-7-13)10-31(28,29)15-9-30-17(16(15)21)26-18(27)25-14-3-1-2-12(8-14)19(22,23)24/h1-9H,10H2,(H2,25,26,27).
What are the key properties of 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 509.36 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(4-chlorophenyl)methylsulfonyl]thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 16678896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).