2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid

C19H13ClF3N3O5S2 — CID 141023436

IUPAC2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(S(=O)(=O)O)c(Cl)c2C(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C19H13ClF3N3O5S2/c20-16-14(33(28,29)30)8-7-12(15(16)19(21,22)23)26-18(32)25-11-5-3-10(4-6-11)24-17(27)13-2-1-9-31-13/h1-9H,(H,24,27)(H2,25,26,32)(H,28,29,30)
InChIKeyJCTXXFZABFYHBD-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.26
Rot. Bonds5

About 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid

2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 141023436) has the molecular formula C19H13ClF3N3O5S2 and a molecular weight of 519.91 g/mol. Its IUPAC name is 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID141023436
Molecular FormulaC19H13ClF3N3O5S2
Molecular Weight519.91 g/mol
Exact Mass518.99
IUPAC Name2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(S(=O)(=O)O)c(Cl)c2C(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C19H13ClF3N3O5S2/c20-16-14(33(28,29)30)8-7-12(15(16)19(21,22)23)26-18(32)25-11-5-3-10(4-6-11)24-17(27)13-2-1-9-31-13/h1-9H,(H,24,27)(H2,25,26,32)(H,28,29,30)
InChIKeyJCTXXFZABFYHBD-UHFFFAOYSA-N
XLogP5.26
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57081310
N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 141024677
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57248454
N-[4-[(4-amino-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57105287
N-[4-[(2-fluoro-5-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53364827
N-[4-[(2-chlorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43041357
N-[4-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 46421870
N-[4-[[3-chloro-5-(dimethylamino)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 57243648
N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 65483387

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid (CID 141023436) is 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid is O=C(Nc1ccc(NC(=S)Nc2ccc(S(=O)(=O)O)c(Cl)c2C(F)(F)F)cc1)c1ccco1.
What is the InChIKey of 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is JCTXXFZABFYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O5S2/c20-16-14(33(28,29)30)8-7-12(15(16)19(21,22)23)26-18(32)25-11-5-3-10(4-6-11)24-17(27)13-2-1-9-31-13/h1-9H,(H,24,27)(H2,25,26,32)(H,28,29,30).
What are the key properties of 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid?
2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 519.91 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(furan-2-carbonylamino)phenyl]carbamothioylamino]-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 141023436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).