N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide

C16H23N3O3S — CID 119989372

IUPACN-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1C
InChIInChI=1S/C16H23N3O3S/c1-11-3-6-15(9-16(11)17-12(2)20)23(21,22)19-8-7-13-4-5-14(10-19)18-13/h3,6,9,13-14,18H,4-5,7-8,10H2,1-2H3,(H,17,20)
InChIKeyAVDCGYDEZYJGHA-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.47
Rot. Bonds3

About N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide

N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide (PubChem CID 119989372) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
PubChem CID119989372
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1C
InChIInChI=1S/C16H23N3O3S/c1-11-3-6-15(9-16(11)17-12(2)20)23(21,22)19-8-7-13-4-5-14(10-19)18-13/h3,6,9,13-14,18H,4-5,7-8,10H2,1-2H3,(H,17,20)
InChIKeyAVDCGYDEZYJGHA-UHFFFAOYSA-N
XLogP1.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 119962620
N-[2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 119978274
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 66291596
1-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119989182
N-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 115301671
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide?
The IUPAC name of N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide (CID 119989372) is N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide is CC(=O)Nc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1C.
What is the InChIKey of N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide?
The InChIKey is AVDCGYDEZYJGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-3-6-15(9-16(11)17-12(2)20)23(21,22)19-8-7-13-4-5-14(10-19)18-13/h3,6,9,13-14,18H,4-5,7-8,10H2,1-2H3,(H,17,20).
What are the key properties of N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide?
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide has a molecular weight of 337.45 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide is sourced from PubChem (CID 119989372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).