N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

C22H29N3O4S2 — CID 4942610

IUPACN-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H29N3O4S2/c1-4-5-6-9-16-29-20-11-8-7-10-19(20)21(26)24-22(30)23-17-12-14-18(15-13-17)31(27,28)25(2)3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,23,24,26,30)
InChIKeyDMMBANLGVLGCBB-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.02
Rot. Bonds10

About N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942610) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID4942610
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC NameN-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H29N3O4S2/c1-4-5-6-9-16-29-20-11-8-7-10-19(20)21(26)24-22(30)23-17-12-14-18(15-13-17)31(27,28)25(2)3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,23,24,26,30)
InChIKeyDMMBANLGVLGCBB-UHFFFAOYSA-N
XLogP4.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 4942085
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4942599

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 4942610) is N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is DMMBANLGVLGCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-4-5-6-9-16-29-20-11-8-7-10-19(20)21(26)24-22(30)23-17-12-14-18(15-13-17)31(27,28)25(2)3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,23,24,26,30).
What are the key properties of N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 463.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 4942610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).