N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

C22H27N3O4S2 — CID 4634964

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S2/c1-17-7-6-8-19(15-17)29-16-21(26)24-22(30)23-18-9-11-20(12-10-18)31(27,28)25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H2,23,24,26,30)
InChIKeyFCANDNXSDLPJIS-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.45
Rot. Bonds6

About N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 4634964) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID4634964
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H27N3O4S2/c1-17-7-6-8-19(15-17)29-16-21(26)24-22(30)23-18-9-11-20(12-10-18)31(27,28)25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H2,23,24,26,30)
InChIKeyFCANDNXSDLPJIS-UHFFFAOYSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.45
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

2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635154
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108736263
N-[3-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethoxy]phenyl]propanamide
CID 18870292
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
CID 4946376
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 4928488

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 4634964) is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is FCANDNXSDLPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-17-7-6-8-19(15-17)29-16-21(26)24-22(30)23-18-9-11-20(12-10-18)31(27,28)25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16H2,1H3,(H2,23,24,26,30).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 461.61 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4634964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).