3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

C22H27N3O4S2 — CID 29283119

IUPAC3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(SCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O4S2/c1-29-18-9-11-19(12-10-18)30-15-13-22(26)24-17-6-5-7-20(16-17)31(27,28)25-21-8-3-2-4-14-23-21/h5-7,9-12,16H,2-4,8,13-15H2,1H3,(H,23,25)(H,24,26)
InChIKeyMUTKFCLFJBZWRX-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.07
Rot. Bonds8

About 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (PubChem CID 29283119) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
PubChem CID29283119
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(SCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O4S2/c1-29-18-9-11-19(12-10-18)30-15-13-22(26)24-17-6-5-7-20(16-17)31(27,28)25-21-8-3-2-4-14-23-21/h5-7,9-12,16H,2-4,8,13-15H2,1H3,(H,23,25)(H,24,26)
InChIKeyMUTKFCLFJBZWRX-UHFFFAOYSA-N
XLogP4.07
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide with MolForge

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Related Compounds

ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
CID 4826708
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
N-[3-(methoxymethyl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 33101027
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
3-(1H-benzimidazol-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 27450180
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55390832
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331739

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (CID 29283119) is 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is COc1ccc(SCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The InChIKey is MUTKFCLFJBZWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-29-18-9-11-19(12-10-18)30-15-13-22(26)24-17-6-5-7-20(16-17)31(27,28)25-21-8-3-2-4-14-23-21/h5-7,9-12,16H,2-4,8,13-15H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide has a molecular weight of 461.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 29283119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).