methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate

C12H16ClNO6S2 — CID 55905314

IUPACmethyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H16ClNO6S2/c1-14(7-6-12(15)20-2)22(18,19)11-8-9(21(3,16)17)4-5-10(11)13/h4-5,8H,6-7H2,1-3H3
InChIKeyNGMVTMBYHSKBNQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP0.93
Rot. Bonds6

About methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate

methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate (PubChem CID 55905314) has the molecular formula C12H16ClNO6S2 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
PubChem CID55905314
Molecular FormulaC12H16ClNO6S2
Molecular Weight369.85 g/mol
Exact Mass369.01
IUPAC Namemethyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H16ClNO6S2/c1-14(7-6-12(15)20-2)22(18,19)11-8-9(21(3,16)17)4-5-10(11)13/h4-5,8H,6-7H2,1-3H3
InChIKeyNGMVTMBYHSKBNQ-UHFFFAOYSA-N
XLogP0.93
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716
2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]acetic acid
CID 43245200
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
CID 65481618
2-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 115776360
methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
CID 55002182
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
4-chloro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 7470552
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
CID 81466282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate (CID 55905314) is methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate?
The InChIKey is NGMVTMBYHSKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO6S2/c1-14(7-6-12(15)20-2)22(18,19)11-8-9(21(3,16)17)4-5-10(11)13/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate has a molecular weight of 369.85 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 55905314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).