N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

C28H31N3O4S2 — CID 17134649

IUPACN-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C28H31N3O4S2/c1-21-14-17-31(18-15-21)37(33,34)26-12-10-24(11-13-26)29-28(36)30-27(32)23-8-5-9-25(20-23)35-19-16-22-6-3-2-4-7-22/h2-13,20-21H,14-19H2,1H3,(H2,29,30,32,36)
InChIKeyVLLZVPCVRYKBPU-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.86
Rot. Bonds8

About N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134649) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134649
Molecular FormulaC28H31N3O4S2
Molecular Weight537.71 g/mol
Exact Mass537.18
IUPAC NameN-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)cc2)CC1
InChIInChI=1S/C28H31N3O4S2/c1-21-14-17-31(18-15-21)37(33,34)26-12-10-24(11-13-26)29-28(36)30-27(32)23-8-5-9-25(20-23)35-19-16-22-6-3-2-4-7-22/h2-13,20-21H,14-19H2,1H3,(H2,29,30,32,36)
InChIKeyVLLZVPCVRYKBPU-UHFFFAOYSA-N
XLogP4.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.86
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-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134651
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142671
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134683
N-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethoxy)benzamide
CID 17134329
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134649) is N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is VLLZVPCVRYKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-21-14-17-31(18-15-21)37(33,34)26-12-10-24(11-13-26)29-28(36)30-27(32)23-8-5-9-25(20-23)35-19-16-22-6-3-2-4-7-22/h2-13,20-21H,14-19H2,1H3,(H2,29,30,32,36).
What are the key properties of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 537.71 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).