methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride

C16H23ClN2O4S — CID 120584080

IUPACmethyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1.Cl
InChIInChI=1S/C16H22N2O4S.ClH/c1-22-16(19)11-5-7-13(8-6-11)23(20,21)18-9-12-3-2-4-15(17)14(12)10-18;/h5-8,12,14-15H,2-4,9-10,17H2,1H3;1H
InChIKeyMXVVVYQESYJGHJ-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.64
Rot. Bonds3

About methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride

methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride (PubChem CID 120584080) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
PubChem CID120584080
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Namemethyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1.Cl
InChIInChI=1S/C16H22N2O4S.ClH/c1-22-16(19)11-5-7-13(8-6-11)23(20,21)18-9-12-3-2-4-15(17)14(12)10-18;/h5-8,12,14-15H,2-4,9-10,17H2,1H3;1H
InChIKeyMXVVVYQESYJGHJ-UHFFFAOYSA-N
XLogP1.64
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583995
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583978
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-(3,4-diethoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583940
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride (CID 120584080) is methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1.Cl.
What is the InChIKey of methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride?
The InChIKey is MXVVVYQESYJGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S.ClH/c1-22-16(19)11-5-7-13(8-6-11)23(20,21)18-9-12-3-2-4-15(17)14(12)10-18;/h5-8,12,14-15H,2-4,9-10,17H2,1H3;1H.
What are the key properties of methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride?
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride has a molecular weight of 374.89 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride is sourced from PubChem (CID 120584080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).