N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

C26H27N3O5S2 — CID 17134651

IUPACN-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C26H27N3O5S2/c30-25(21-7-4-8-23(19-21)34-16-13-20-5-2-1-3-6-20)28-26(35)27-22-9-11-24(12-10-22)36(31,32)29-14-17-33-18-15-29/h1-12,19H,13-18H2,(H2,27,28,30,35)
InChIKeyAZYBIYMDOXHWNY-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.46
Rot. Bonds8

About N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134651) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134651
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC NameN-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C26H27N3O5S2/c30-25(21-7-4-8-23(19-21)34-16-13-20-5-2-1-3-6-20)28-26(35)27-22-9-11-24(12-10-22)36(31,32)29-14-17-33-18-15-29/h1-12,19H,13-18H2,(H2,27,28,30,35)
InChIKeyAZYBIYMDOXHWNY-UHFFFAOYSA-N
XLogP3.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.46
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-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethoxy)benzamide
CID 17134329
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
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-phenylpropanamide
CID 1014410
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134683
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742

Frequently Asked Questions

What is the IUPAC name of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134651) is N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is AZYBIYMDOXHWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c30-25(21-7-4-8-23(19-21)34-16-13-20-5-2-1-3-6-20)28-26(35)27-22-9-11-24(12-10-22)36(31,32)29-14-17-33-18-15-29/h1-12,19H,13-18H2,(H2,27,28,30,35).
What are the key properties of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 525.65 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).