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

C16H24N4O5S2 — CID 55605712

IUPAC2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C16H24N4O5S2/c1-20(26(2,22)23)12-16(21)18-13-7-9-14(10-8-13)27(24,25)19-15-6-4-3-5-11-17-15/h7-10H,3-6,11-12H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyFMSJGEDDNJVLMA-UHFFFAOYSA-N
MW416.53 g/mol
LogP0.77
Rot. Bonds6

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

2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 55605712) has the molecular formula C16H24N4O5S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID55605712
Molecular FormulaC16H24N4O5S2
Molecular Weight416.53 g/mol
Exact Mass416.12
IUPAC Name2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C16H24N4O5S2/c1-20(26(2,22)23)12-16(21)18-13-7-9-14(10-8-13)27(24,25)19-15-6-4-3-5-11-17-15/h7-10H,3-6,11-12H2,1-2H3,(H,17,19)(H,18,21)
InChIKeyFMSJGEDDNJVLMA-UHFFFAOYSA-N
XLogP0.77
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 46511362
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
2-(2,3-dihydro-1H-inden-5-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8574005
2-naphthalen-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 26267039
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 21174665
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258
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
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26539334
[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3,5-diacetamidobenzoate
CID 24818092

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 55605712) is 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CN(CC(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is FMSJGEDDNJVLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S2/c1-20(26(2,22)23)12-16(21)18-13-7-9-14(10-8-13)27(24,25)19-15-6-4-3-5-11-17-15/h7-10H,3-6,11-12H2,1-2H3,(H,17,19)(H,18,21).
What are the key properties of 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 416.53 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 55605712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).