2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide

C18H29N3O3S2 — CID 134064419

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CSCCN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O3S2/c1-20(2)26(23,24)17-9-7-16(8-10-17)19-18(22)15-25-14-13-21-11-5-3-4-6-12-21/h7-10H,3-6,11-15H2,1-2H3,(H,19,22)
InChIKeyFBLQRKKVGXQQFN-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide

2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide (PubChem CID 134064419) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID134064419
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CSCCN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O3S2/c1-20(2)26(23,24)17-9-7-16(8-10-17)19-18(22)15-25-14-13-21-11-5-3-4-6-12-21/h7-10H,3-6,11-15H2,1-2H3,(H,19,22)
InChIKeyFBLQRKKVGXQQFN-UHFFFAOYSA-N
XLogP2.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
N-[4-(dimethylsulfamoyl)phenyl]-2-methylsulfanylacetamide
CID 2465537
N-[4-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439115
N-[4-[methyl(2-piperidin-1-ylethyl)sulfamoyl]phenyl]acetamide
CID 110753478
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 8928716
N-[4-(dimethylsulfamoyl)phenyl]-2-phenylsulfanylacetamide
CID 2082856
N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 8901829
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 134064908
N-[4-(dimethylsulfamoyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2099003
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064400
2-(cyclopropylmethylamino)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 60867627
N-[4-(dimethylsulfamoyl)phenyl]-2-methoxyacetamide
CID 9494871

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide (CID 134064419) is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide is CN(C)S(=O)(=O)c1ccc(NC(=O)CSCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The InChIKey is FBLQRKKVGXQQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-20(2)26(23,24)17-9-7-16(8-10-17)19-18(22)15-25-14-13-21-11-5-3-4-6-12-21/h7-10H,3-6,11-15H2,1-2H3,(H,19,22).
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide has a molecular weight of 399.58 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 134064419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).