N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide

C28H33N3O5S2 — CID 4934033

IUPACN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1
InChIInChI=1S/C28H33N3O5S2/c1-3-5-6-7-20-36-25-14-8-21(9-15-25)27(32)30-28(37)29-22-12-18-26(19-13-22)38(33,34)31-23-10-16-24(17-11-23)35-4-2/h8-19,31H,3-7,20H2,1-2H3,(H2,29,30,32,37)
InChIKeyHDUHYDCXGSSLIY-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.97
Rot. Bonds13

About N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934033) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID4934033
Molecular FormulaC28H33N3O5S2
Molecular Weight555.72 g/mol
Exact Mass555.19
IUPAC NameN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1
InChIInChI=1S/C28H33N3O5S2/c1-3-5-6-7-20-36-25-14-8-21(9-15-25)27(32)30-28(37)29-22-12-18-26(19-13-22)38(33,34)31-23-10-16-24(17-11-23)35-4-2/h8-19,31H,3-7,20H2,1-2H3,(H2,29,30,32,37)
InChIKeyHDUHYDCXGSSLIY-UHFFFAOYSA-N
XLogP5.97
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 54783344
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17141560
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 17160335
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide (CID 4934033) is N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is HDUHYDCXGSSLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-3-5-6-7-20-36-25-14-8-21(9-15-25)27(32)30-28(37)29-22-12-18-26(19-13-22)38(33,34)31-23-10-16-24(17-11-23)35-4-2/h8-19,31H,3-7,20H2,1-2H3,(H2,29,30,32,37).
What are the key properties of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 555.72 g/mol, XLogP of 5.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4934033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).