N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide

C33H34N4O4S2 — CID 4957742

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C33H34N4O4S2/c1-2-41-29-15-9-14-27(24-29)32(38)35-33(42)34-28-16-18-30(19-17-28)43(39,40)37-22-20-36(21-23-37)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-19,24,31H,2,20-23H2,1H3,(H2,34,35,38,42)
InChIKeyWTSSWOINQHGUHD-UHFFFAOYSA-N
MW614.79 g/mol
LogP5.31
Rot. Bonds9

About N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957742) 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]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957742
Molecular FormulaC33H34N4O4S2
Molecular Weight614.79 g/mol
Exact Mass614.20
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C33H34N4O4S2/c1-2-41-29-15-9-14-27(24-29)32(38)35-33(42)34-28-16-18-30(19-17-28)43(39,40)37-22-20-36(21-23-37)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-19,24,31H,2,20-23H2,1H3,(H2,34,35,38,42)
InChIKeyWTSSWOINQHGUHD-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'}

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Related Compounds

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134651
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
CID 4946376
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142671
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide (CID 4957742) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is WTSSWOINQHGUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S2/c1-2-41-29-15-9-14-27(24-29)32(38)35-33(42)34-28-16-18-30(19-17-28)43(39,40)37-22-20-36(21-23-37)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-19,24,31H,2,20-23H2,1H3,(H2,34,35,38,42).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-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]-3-ethoxybenzamide is sourced from PubChem (CID 4957742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).