N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide

C23H33N3O4S — CID 98110608

IUPACN-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)C2CCCCC2)C3)cc1
InChIInChI=1S/C23H33N3O4S/c1-16(27)24-18-10-12-22(13-11-18)31(29,30)26-20-8-5-9-21(26)15-19(14-20)25-23(28)17-6-3-2-4-7-17/h10-13,17,19-21H,2-9,14-15H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyWUXSDULRTZAVPS-SFTDATJTSA-N
MW447.60 g/mol
LogP3.42
Rot. Bonds5

About N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide

N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide (PubChem CID 98110608) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
PubChem CID98110608
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC NameN-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)C2CCCCC2)C3)cc1
InChIInChI=1S/C23H33N3O4S/c1-16(27)24-18-10-12-22(13-11-18)31(29,30)26-20-8-5-9-21(26)15-19(14-20)25-23(28)17-6-3-2-4-7-17/h10-13,17,19-21H,2-9,14-15H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyWUXSDULRTZAVPS-SFTDATJTSA-N
XLogP3.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,5R)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
CID 98110607
N-[9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
CID 644580
N-[(3S)-1-(4-acetamidophenyl)sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 58656229
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
CID 3220652
(2R)-1-(4-acetamidophenyl)sulfonyl-N-cyclohexyl-2,5-dihydropyrrole-2-carboxamide
CID 16672296
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
(1R,5R)-3-(cyclopropanecarbonylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110437
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 124771216
(3R)-1-(4-acetamidophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 124771217
methyl N-[4-[(3R)-3-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylphenyl]carbamate
CID 2082059
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide (CID 98110608) is N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2[C@H]3CCC[C@H]2CC(NC(=O)C2CCCCC2)C3)cc1.
What is the InChIKey of N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
The InChIKey is WUXSDULRTZAVPS-SFTDATJTSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-16(27)24-18-10-12-22(13-11-18)31(29,30)26-20-8-5-9-21(26)15-19(14-20)25-23(28)17-6-3-2-4-7-17/h10-13,17,19-21H,2-9,14-15H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1.
What are the key properties of N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide has a molecular weight of 447.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-9-(4-acetamidophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 98110608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).