methyl 2-(aminomethyl)-4-methylsulfonylbenzoate

C10H13NO4S — CID 141002020

IUPACmethyl 2-(aminomethyl)-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)cc1CN
InChIInChI=1S/C10H13NO4S/c1-15-10(12)9-4-3-8(16(2,13)14)5-7(9)6-11/h3-5H,6,11H2,1-2H3
InChIKeyUYYDRUYMGJWQNO-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.34
Rot. Bonds3

About methyl 2-(aminomethyl)-4-methylsulfonylbenzoate

methyl 2-(aminomethyl)-4-methylsulfonylbenzoate (PubChem CID 141002020) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-methylsulfonylbenzoate
PubChem CID141002020
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 2-(aminomethyl)-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)cc1CN
InChIInChI=1S/C10H13NO4S/c1-15-10(12)9-4-3-8(16(2,13)14)5-7(9)6-11/h3-5H,6,11H2,1-2H3
InChIKeyUYYDRUYMGJWQNO-UHFFFAOYSA-N
XLogP0.34
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 2-butan-2-yloxy-5-methylsulfonylbenzoate
CID 152638634
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 5-methylsulfonyl-2-(pyridin-2-ylmethoxy)benzoate
CID 23503179
methyl 5-methylsulfonyl-2-(prop-2-enoylamino)benzoate
CID 167845449
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-methylsulfonylbenzoate?
The IUPAC name of methyl 2-(aminomethyl)-4-methylsulfonylbenzoate (CID 141002020) is methyl 2-(aminomethyl)-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-(aminomethyl)-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-(aminomethyl)-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)cc1CN.
What is the InChIKey of methyl 2-(aminomethyl)-4-methylsulfonylbenzoate?
The InChIKey is UYYDRUYMGJWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10(12)9-4-3-8(16(2,13)14)5-7(9)6-11/h3-5H,6,11H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-4-methylsulfonylbenzoate?
methyl 2-(aminomethyl)-4-methylsulfonylbenzoate has a molecular weight of 243.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4-methylsulfonylbenzoate is sourced from PubChem (CID 141002020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).