[2,3-bis(methylsulfonyl)phenyl]methanamine

C9H13NO4S2 — CID 117412708

IUPAC[2,3-bis(methylsulfonyl)phenyl]methanamine
SMILESCS(=O)(=O)c1cccc(CN)c1S(C)(=O)=O
InChIInChI=1S/C9H13NO4S2/c1-15(11,12)8-5-3-4-7(6-10)9(8)16(2,13)14/h3-5H,6,10H2,1-2H3
InChIKeyBZIFLDNPLRGMBY-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.05
Rot. Bonds3

About [2,3-bis(methylsulfonyl)phenyl]methanamine

[2,3-bis(methylsulfonyl)phenyl]methanamine (PubChem CID 117412708) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2,3-bis(methylsulfonyl)phenyl]methanamine.

Molecular Properties

Compound Name[2,3-bis(methylsulfonyl)phenyl]methanamine
PubChem CID117412708
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Name[2,3-bis(methylsulfonyl)phenyl]methanamine
SMILESCS(=O)(=O)c1cccc(CN)c1S(C)(=O)=O
InChIInChI=1S/C9H13NO4S2/c1-15(11,12)8-5-3-4-7(6-10)9(8)16(2,13)14/h3-5H,6,10H2,1-2H3
InChIKeyBZIFLDNPLRGMBY-UHFFFAOYSA-N
XLogP-0.05
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)benzene-1,2-disulfonic acid
CID 19016710
(2,3-difluoro-4-methylsulfonylphenyl)methanamine
CID 117315311
2-(2-methylsulfonylphenyl)ethanamine;hydrochloride
CID 86222883
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
O-[(2-methylsulfanyl-3-methylsulfonylphenyl)methyl]hydroxylamine
CID 117370949
3-(2-fluoro-3-methylsulfonylphenyl)propan-1-amine
CID 117334339
[4-(2-methylsulfonylphenyl)phenyl]methanamine
CID 15551924
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
2-iodo-1-methylsulfonyl-3-(2,2,2-trifluoroethyl)benzene
CID 167140925
(4-methylsulfonyl-3-pyridinyl)methanamine
CID 129011162
[3-(aminomethyl)-2-methylphenyl]methanesulfonamide;hydrochloride
CID 69446496
2-(3-methoxy-2-methylsulfonylphenyl)ethanamine
CID 117330971

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(methylsulfonyl)phenyl]methanamine?
The IUPAC name of [2,3-bis(methylsulfonyl)phenyl]methanamine (CID 117412708) is [2,3-bis(methylsulfonyl)phenyl]methanamine.
What is the SMILES notation for [2,3-bis(methylsulfonyl)phenyl]methanamine?
The canonical SMILES for [2,3-bis(methylsulfonyl)phenyl]methanamine is CS(=O)(=O)c1cccc(CN)c1S(C)(=O)=O.
What is the InChIKey of [2,3-bis(methylsulfonyl)phenyl]methanamine?
The InChIKey is BZIFLDNPLRGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-15(11,12)8-5-3-4-7(6-10)9(8)16(2,13)14/h3-5H,6,10H2,1-2H3.
What are the key properties of [2,3-bis(methylsulfonyl)phenyl]methanamine?
[2,3-bis(methylsulfonyl)phenyl]methanamine has a molecular weight of 263.34 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(methylsulfonyl)phenyl]methanamine is sourced from PubChem (CID 117412708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).