N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide

C16H16ClN3O4S2 — CID 3717870

IUPACN-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccco1
InChIInChI=1S/C16H16ClN3O4S2/c17-12-3-5-13(6-4-12)26(22,23)20-9-7-19(8-10-20)16(25)18-15(21)14-2-1-11-24-14/h1-6,11H,7-10H2,(H,18,21,25)
InChIKeyRHDOSXLXXNQHRT-UHFFFAOYSA-N
MW413.91 g/mol
LogP1.95
Rot. Bonds3

About N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide

N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide (PubChem CID 3717870) has the molecular formula C16H16ClN3O4S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide
PubChem CID3717870
Molecular FormulaC16H16ClN3O4S2
Molecular Weight413.91 g/mol
Exact Mass413.03
IUPAC NameN-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccco1
InChIInChI=1S/C16H16ClN3O4S2/c17-12-3-5-13(6-4-12)26(22,23)20-9-7-19(8-10-20)16(25)18-15(21)14-2-1-11-24-14/h1-6,11H,7-10H2,(H,18,21,25)
InChIKeyRHDOSXLXXNQHRT-UHFFFAOYSA-N
XLogP1.95
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 26869336
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(furan-2-yl)-1,2-oxazol-3-yl]methanone
CID 24665275
N-[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]furan-2-carboxamide
CID 46457547
N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 24793463

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide (CID 3717870) is N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide is O=C(NC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccco1.
What is the InChIKey of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide?
The InChIKey is RHDOSXLXXNQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S2/c17-12-3-5-13(6-4-12)26(22,23)20-9-7-19(8-10-20)16(25)18-15(21)14-2-1-11-24-14/h1-6,11H,7-10H2,(H,18,21,25).
What are the key properties of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide?
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide is sourced from PubChem (CID 3717870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).