N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide

C36H40N4O4S2 — CID 4947253

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H40N4O4S2/c1-2-3-12-27-44-33-18-11-10-17-32(33)35(41)38-36(45)37-30-19-21-31(22-20-30)46(42,43)40-25-23-39(24-26-40)34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-11,13-22,34H,2-3,12,23-27H2,1H3,(H2,37,38,41,45)
InChIKeyZQHDTZXYPSTGQR-UHFFFAOYSA-N
MW656.87 g/mol
LogP6.48
Rot. Bonds12

About N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 4947253) has the molecular formula C36H40N4O4S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID4947253
Molecular FormulaC36H40N4O4S2
Molecular Weight656.87 g/mol
Exact Mass656.25
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H40N4O4S2/c1-2-3-12-27-44-33-18-11-10-17-32(33)35(41)38-36(45)37-30-19-21-31(22-20-30)46(42,43)40-25-23-39(24-26-40)34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-11,13-22,34H,2-3,12,23-27H2,1H3,(H2,37,38,41,45)
InChIKeyZQHDTZXYPSTGQR-UHFFFAOYSA-N
XLogP6.48
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 56.48
H-Bond Donors ≤ 52
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-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-ethoxyethoxy)benzamide
CID 17122780
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2-hexoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4942049
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide (CID 4947253) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is ZQHDTZXYPSTGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4S2/c1-2-3-12-27-44-33-18-11-10-17-32(33)35(41)38-36(45)37-30-19-21-31(22-20-30)46(42,43)40-25-23-39(24-26-40)34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-11,13-22,34H,2-3,12,23-27H2,1H3,(H2,37,38,41,45).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 656.87 g/mol, XLogP of 6.48, 12 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]-2-pentoxybenzamide is sourced from PubChem (CID 4947253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).