4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C26H29N3O5S2 — CID 17141560

IUPAC4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C26H29N3O5S2/c1-4-18(3)34-23-12-6-19(7-13-23)25(30)28-26(35)27-20-10-16-24(17-11-20)36(31,32)29-21-8-14-22(15-9-21)33-5-2/h6-18,29H,4-5H2,1-3H3,(H2,27,28,30,35)
InChIKeyOGAYBNDTCXPUKE-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.19
Rot. Bonds10

About 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17141560) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17141560
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C26H29N3O5S2/c1-4-18(3)34-23-12-6-19(7-13-23)25(30)28-26(35)27-20-10-16-24(17-11-20)36(31,32)29-21-8-14-22(15-9-21)33-5-2/h6-18,29H,4-5H2,1-3H3,(H2,27,28,30,35)
InChIKeyOGAYBNDTCXPUKE-UHFFFAOYSA-N
XLogP5.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141479
4-butan-2-yloxy-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141588
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 4937097
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 17160335
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
4-butan-2-yloxy-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 17141183

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17141560) is 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC(C)CC)cc3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is OGAYBNDTCXPUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-4-18(3)34-23-12-6-19(7-13-23)25(30)28-26(35)27-20-10-16-24(17-11-20)36(31,32)29-21-8-14-22(15-9-21)33-5-2/h6-18,29H,4-5H2,1-3H3,(H2,27,28,30,35).
What are the key properties of 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 527.67 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17141560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).