5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide

C18H17ClN2O3S2 — CID 91498344

IUPAC5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide
SMILESCC(C#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C(O)C(N)=S
InChIInChI=1S/C18H17ClN2O3S2/c1-12(17(22)18(20)25)2-3-13-4-10-16(11-5-13)26(23,24)21-15-8-6-14(19)7-9-15/h4-12,17,21-22H,1H3,(H2,20,25)
InChIKeyBWNKQNLDPSWDOP-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.78
Rot. Bonds5

About 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide

5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide (PubChem CID 91498344) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide
PubChem CID91498344
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide
SMILESCC(C#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C(O)C(N)=S
InChIInChI=1S/C18H17ClN2O3S2/c1-12(17(22)18(20)25)2-3-13-4-10-16(11-5-13)26(23,24)21-15-8-6-14(19)7-9-15/h4-12,17,21-22H,1H3,(H2,20,25)
InChIKeyBWNKQNLDPSWDOP-UHFFFAOYSA-N
XLogP2.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4-chlorophenyl)sulfamoyl]phenyl]but-3-yn-2-yl]-N-hydroxyacetamide
CID 24954255
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886
methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
CID 71516349
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
4-[(4-chlorophenyl)sulfamoyl]benzamide
CID 27187051
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
4-chloro-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985139
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide?
The IUPAC name of 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide (CID 91498344) is 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide?
The canonical SMILES for 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide is CC(C#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C(O)C(N)=S.
What is the InChIKey of 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide?
The InChIKey is BWNKQNLDPSWDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-12(17(22)18(20)25)2-3-13-4-10-16(11-5-13)26(23,24)21-15-8-6-14(19)7-9-15/h4-12,17,21-22H,1H3,(H2,20,25).
What are the key properties of 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide?
5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide has a molecular weight of 408.93 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-hydroxy-3-methylpent-4-ynethioamide is sourced from PubChem (CID 91498344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).