N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

C22H30N2O4S — CID 46797295

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C22H30N2O4S/c25-21-16-6-5-7-17(21)15-18(14-16)22(26)23-19-8-10-20(11-9-19)29(27,28)24-12-3-1-2-4-13-24/h8-11,16-18H,1-7,12-15H2,(H,23,26)
InChIKeyOLXLMHWWZFPPBV-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.59
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 46797295) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
PubChem CID46797295
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C22H30N2O4S/c25-21-16-6-5-7-17(21)15-18(14-16)22(26)23-19-8-10-20(11-9-19)29(27,28)24-12-3-1-2-4-13-24/h8-11,16-18H,1-7,12-15H2,(H,23,26)
InChIKeyOLXLMHWWZFPPBV-UHFFFAOYSA-N
XLogP3.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16547474
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 98664489
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(1R,5R)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802951
(1R,5S)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802950
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 50938320
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (CID 46797295) is N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC2CCCC(C1)C2=O.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is OLXLMHWWZFPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-21-16-6-5-7-17(21)15-18(14-16)22(26)23-19-8-10-20(11-9-19)29(27,28)24-12-3-1-2-4-13-24/h8-11,16-18H,1-7,12-15H2,(H,23,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 46797295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).