4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C19H20ClN3O3S2 — CID 1014413

IUPAC4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3S2/c20-15-6-4-14(5-7-15)18(24)22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,21,22,24,27)
InChIKeyDHKUPBDLGJRZED-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 1014413) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID1014413
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3S2/c20-15-6-4-14(5-7-15)18(24)22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,21,22,24,27)
InChIKeyDHKUPBDLGJRZED-UHFFFAOYSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Metolazone
CID 4170
Fenquizone
CID 68548
2,4-dichloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 1014382
(2R)-7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 6604352
4-[2-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 4158561
4-(8-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127040227
3-(7-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 137649870
N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 780268
4-{[(benzoylamino)carbothioyl]amino}-N-methyl-N-phenylbenzenesulfonamide
CID 1226740
N,N-diallyl-4-{[(cinnamoylamino)carbothioyl]amino}benzenesulfonamide
CID 1792586
4-chloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4627354
N-methyl-4-({[(2-methylbenzoyl)amino]carbothioyl}amino)-N-phenylbenzenesulfonamide
CID 4778284

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 1014413) is 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is DHKUPBDLGJRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c20-15-6-4-14(5-7-15)18(24)22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,21,22,24,27).
What are the key properties of 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 437.97 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1014413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).