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

C32H31ClN4O3S2 — CID 4946637

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H31ClN4O3S2/c33-27-13-11-24(12-14-27)23-30(38)35-32(41)34-28-15-17-29(18-16-28)42(39,40)37-21-19-36(20-22-37)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-18,31H,19-23H2,(H2,34,35,38,41)
InChIKeyRFUTYWVLCJMTLZ-UHFFFAOYSA-N
MW619.21 g/mol
LogP5.49
Rot. Bonds8

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

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 4946637) has the molecular formula C32H31ClN4O3S2 and a molecular weight of 619.21 g/mol. Its IUPAC name is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID4946637
Molecular FormulaC32H31ClN4O3S2
Molecular Weight619.21 g/mol
Exact Mass618.15
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H31ClN4O3S2/c33-27-13-11-24(12-14-27)23-30(38)35-32(41)34-28-15-17-29(18-16-28)42(39,40)37-21-19-36(20-22-37)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-18,31H,19-23H2,(H2,34,35,38,41)
InChIKeyRFUTYWVLCJMTLZ-UHFFFAOYSA-N
XLogP5.49
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-naphthalen-1-ylacetamide
CID 4946590
2-(4-chlorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4936946
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 4934530
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
CID 54784856
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 4946367
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4946409
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide (CID 4946637) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)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-(4-chlorophenyl)acetamide?
The InChIKey is RFUTYWVLCJMTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O3S2/c33-27-13-11-24(12-14-27)23-30(38)35-32(41)34-28-15-17-29(18-16-28)42(39,40)37-21-19-36(20-22-37)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-18,31H,19-23H2,(H2,34,35,38,41).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 619.21 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4946637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).