N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide

C33H34N4O4S2 — CID 4949091

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H34N4O4S2/c1-2-41-29-17-13-27(14-18-29)32(38)35-33(42)34-28-15-19-30(20-16-28)43(39,40)37-23-21-36(22-24-37)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,31H,2,21-24H2,1H3,(H2,34,35,38,42)
InChIKeyCSCAGNXYYCQQOT-UHFFFAOYSA-N
MW614.79 g/mol
LogP5.31
Rot. Bonds9

About N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 4949091) has the molecular formula C33H34N4O4S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID4949091
Molecular FormulaC33H34N4O4S2
Molecular Weight614.79 g/mol
Exact Mass614.20
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H34N4O4S2/c1-2-41-29-17-13-27(14-18-29)32(38)35-33(42)34-28-15-19-30(20-16-28)43(39,40)37-23-21-36(22-24-37)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,31H,2,21-24H2,1H3,(H2,34,35,38,42)
InChIKeyCSCAGNXYYCQQOT-UHFFFAOYSA-N
XLogP5.31
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093294
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4946590
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4946637
1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
CID 25238406
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
CID 54784856

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide (CID 4949091) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is CSCAGNXYYCQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S2/c1-2-41-29-17-13-27(14-18-29)32(38)35-33(42)34-28-15-19-30(20-16-28)43(39,40)37-23-21-36(22-24-37)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,31H,2,21-24H2,1H3,(H2,34,35,38,42).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 614.79 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 4949091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).