5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide

C23H34N2O4S — CID 129376531

IUPAC5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H34N2O4S/c1-16(20-14-17-7-8-18(20)13-17)24-23(26)21-15-19(9-10-22(21)29-2)30(27,28)25-11-5-3-4-6-12-25/h9-10,15-18,20H,3-8,11-14H2,1-2H3,(H,24,26)/t16-,17+,18+,20-/m1/s1
InChIKeyBDPRFUKBHXABTC-DOADOZAASA-N
MW434.60 g/mol
LogP3.81
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide (PubChem CID 129376531) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
PubChem CID129376531
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H34N2O4S/c1-16(20-14-17-7-8-18(20)13-17)24-23(26)21-15-19(9-10-22(21)29-2)30(27,28)25-11-5-3-4-6-12-25/h9-10,15-18,20H,3-8,11-14H2,1-2H3,(H,24,26)/t16-,17+,18+,20-/m1/s1
InChIKeyBDPRFUKBHXABTC-DOADOZAASA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
CID 129376981
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 129376517
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
5-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]-2-methoxy-N-propan-2-ylbenzamide
CID 98054835
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide (CID 129376531) is 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide?
The InChIKey is BDPRFUKBHXABTC-DOADOZAASA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-16(20-14-17-7-8-18(20)13-17)24-23(26)21-15-19(9-10-22(21)29-2)30(27,28)25-11-5-3-4-6-12-25/h9-10,15-18,20H,3-8,11-14H2,1-2H3,(H,24,26)/t16-,17+,18+,20-/m1/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide has a molecular weight of 434.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 129376531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).