2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide

C17H25N3O3S — CID 46511362

IUPAC2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
SMILESCCC(C)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-3-13(2)17(21)19-14-8-10-15(11-9-14)24(22,23)20-16-7-5-4-6-12-18-16/h8-11,13H,3-7,12H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyCLVLNUGBPPMJOG-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.92
Rot. Bonds5

About 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide

2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide (PubChem CID 46511362) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
PubChem CID46511362
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
SMILESCCC(C)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-3-13(2)17(21)19-14-8-10-15(11-9-14)24(22,23)20-16-7-5-4-6-12-18-16/h8-11,13H,3-7,12H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyCLVLNUGBPPMJOG-UHFFFAOYSA-N
XLogP2.92
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 9343848
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
(2S)-2-(3-chlorophenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 41294270
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892
2-(2,3-dihydro-1H-inden-5-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8574005
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9426498
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26539334

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide (CID 46511362) is 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide is CCC(C)C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
The InChIKey is CLVLNUGBPPMJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-13(2)17(21)19-14-8-10-15(11-9-14)24(22,23)20-16-7-5-4-6-12-18-16/h8-11,13H,3-7,12H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide?
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide has a molecular weight of 351.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 46511362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).