N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C28H31N3O5S2 — CID 4953019

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S2/c32-27(22-10-14-25(15-11-22)36-21-20-35-24-8-4-3-5-9-24)30-28(37)29-23-12-16-26(17-13-23)38(33,34)31-18-6-1-2-7-19-31/h3-5,8-17H,1-2,6-7,18-21H2,(H2,29,30,32,37)
InChIKeyYLUXRXFILPDHCZ-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.84
Rot. Bonds9

About N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953019) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953019
Molecular FormulaC28H31N3O5S2
Molecular Weight553.71 g/mol
Exact Mass553.17
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5S2/c32-27(22-10-14-25(15-11-22)36-21-20-35-24-8-4-3-5-9-24)30-28(37)29-23-12-16-26(17-13-23)38(33,34)31-18-6-1-2-7-19-31/h3-5,8-17H,1-2,6-7,18-21H2,(H2,29,30,32,37)
InChIKeyYLUXRXFILPDHCZ-UHFFFAOYSA-N
XLogP4.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.84
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

3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
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-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-(4-piperidin-1-ylsulfonylphenyl)-4-propoxybenzamide
CID 4938402
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953078
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953019) is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is YLUXRXFILPDHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c32-27(22-10-14-25(15-11-22)36-21-20-35-24-8-4-3-5-9-24)30-28(37)29-23-12-16-26(17-13-23)38(33,34)31-18-6-1-2-7-19-31/h3-5,8-17H,1-2,6-7,18-21H2,(H2,29,30,32,37).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 553.71 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).