N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

C22H29N3O5S2 — CID 17160386

IUPACN-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)CC)cc2)c1
InChIInChI=1S/C22H29N3O5S2/c1-4-16(3)25-32(27,28)20-11-9-18(10-12-20)23-22(31)24-21(26)17-7-6-8-19(15-17)30-14-13-29-5-2/h6-12,15-16,25H,4-5,13-14H2,1-3H3,(H2,23,24,26,31)
InChIKeyRTWJQHPNOHRNFL-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.31
Rot. Bonds11

About N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (PubChem CID 17160386) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
PubChem CID17160386
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)CC)cc2)c1
InChIInChI=1S/C22H29N3O5S2/c1-4-16(3)25-32(27,28)20-11-9-18(10-12-20)23-22(31)24-21(26)17-7-6-8-19(15-17)30-14-13-29-5-2/h6-12,15-16,25H,4-5,13-14H2,1-3H3,(H2,23,24,26,31)
InChIKeyRTWJQHPNOHRNFL-UHFFFAOYSA-N
XLogP3.31
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.31
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

3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17139925
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 17160335
3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17139814
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139843
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (CID 17160386) is N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)CC)cc2)c1.
What is the InChIKey of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The InChIKey is RTWJQHPNOHRNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-4-16(3)25-32(27,28)20-11-9-18(10-12-20)23-22(31)24-21(26)17-7-6-8-19(15-17)30-14-13-29-5-2/h6-12,15-16,25H,4-5,13-14H2,1-3H3,(H2,23,24,26,31).
What are the key properties of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide has a molecular weight of 479.62 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).