2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide

C21H32N3O4S+ — CID 21174906

IUPAC2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H31N3O4S/c1-23-7-9-24(10-8-23)29(26,27)18-5-6-20(28-2)19(14-18)22-21(25)13-17-12-15-3-4-16(17)11-15/h5-6,14-17H,3-4,7-13H2,1-2H3,(H,22,25)/p+1/t15-,16-,17+/m1/s1
InChIKeyYIGWUZICDMCKIX-ZACQAIPSSA-O
MW422.57 g/mol
LogP0.98
Rot. Bonds6

About 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide (PubChem CID 21174906) has the molecular formula C21H32N3O4S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
PubChem CID21174906
Molecular FormulaC21H32N3O4S+
Molecular Weight422.57 g/mol
Exact Mass422.21
IUPAC Name2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H31N3O4S/c1-23-7-9-24(10-8-23)29(26,27)18-5-6-20(28-2)19(14-18)22-21(25)13-17-12-15-3-4-16(17)11-15/h5-6,14-17H,3-4,7-13H2,1-2H3,(H,22,25)/p+1/t15-,16-,17+/m1/s1
InChIKeyYIGWUZICDMCKIX-ZACQAIPSSA-O
XLogP0.98
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
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-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 9081620

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide (CID 21174906) is 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide is COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide?
The InChIKey is YIGWUZICDMCKIX-ZACQAIPSSA-O. The full InChI is InChI=1S/C21H31N3O4S/c1-23-7-9-24(10-8-23)29(26,27)18-5-6-20(28-2)19(14-18)22-21(25)13-17-12-15-3-4-16(17)11-15/h5-6,14-17H,3-4,7-13H2,1-2H3,(H,22,25)/p+1/t15-,16-,17+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide?
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 21174906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).