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

C22H32N2O4S — CID 98680355

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H32N2O4S/c1-28-21-9-8-19(29(26,27)24-10-4-2-3-5-11-24)15-20(21)23-22(25)14-18-13-16-6-7-17(18)12-16/h8-9,15-18H,2-7,10-14H2,1H3,(H,23,25)/t16-,17-,18+/m0/s1
InChIKeySNVLDRVFXOLTEB-OKZBNKHCSA-N
MW420.58 g/mol
LogP4.02
Rot. Bonds6

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

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 98680355) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID98680355
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H32N2O4S/c1-28-21-9-8-19(29(26,27)24-10-4-2-3-5-11-24)15-20(21)23-22(25)14-18-13-16-6-7-17(18)12-16/h8-9,15-18H,2-7,10-14H2,1H3,(H,23,25)/t16-,17-,18+/m0/s1
InChIKeySNVLDRVFXOLTEB-OKZBNKHCSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 11914003
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4193432
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 98312655
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
CID 129376981
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 98680355) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is SNVLDRVFXOLTEB-OKZBNKHCSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-28-21-9-8-19(29(26,27)24-10-4-2-3-5-11-24)15-20(21)23-22(25)14-18-13-16-6-7-17(18)12-16/h8-9,15-18H,2-7,10-14H2,1H3,(H,23,25)/t16-,17-,18+/m0/s1.
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 420.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 98680355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).