N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

C29H33N3O4S2 — CID 17134683

IUPACN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H33N3O4S2/c1-32(25-12-6-3-7-13-25)38(34,35)27-17-15-24(16-18-27)30-29(37)31-28(33)23-11-8-14-26(21-23)36-20-19-22-9-4-2-5-10-22/h2,4-5,8-11,14-18,21,25H,3,6-7,12-13,19-20H2,1H3,(H2,30,31,33,37)
InChIKeyZGGDQAMQUTWAFF-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.39
Rot. Bonds9

About N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134683) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134683
Molecular FormulaC29H33N3O4S2
Molecular Weight551.73 g/mol
Exact Mass551.19
IUPAC NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C29H33N3O4S2/c1-32(25-12-6-3-7-13-25)38(34,35)27-17-15-24(16-18-27)30-29(37)31-28(33)23-11-8-14-26(21-23)36-20-19-22-9-4-2-5-10-22/h2,4-5,8-11,14-18,21,25H,3,6-7,12-13,19-20H2,1H3,(H2,30,31,33,37)
InChIKeyZGGDQAMQUTWAFF-UHFFFAOYSA-N
XLogP5.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide 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-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 4955000
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-propoxybenzamide
CID 4960073
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954653
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940489
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134651
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 4924314

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134683) is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1.
What is the InChIKey of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is ZGGDQAMQUTWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-32(25-12-6-3-7-13-25)38(34,35)27-17-15-24(16-18-27)30-29(37)31-28(33)23-11-8-14-26(21-23)36-20-19-22-9-4-2-5-10-22/h2,4-5,8-11,14-18,21,25H,3,6-7,12-13,19-20H2,1H3,(H2,30,31,33,37).
What are the key properties of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 551.73 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).