methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate

C20H19NO6S — CID 58856192

IUPACmethyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NS(C)(=O)=O)cc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO6S/c1-27-20(24)16(11-12-7-9-13(10-8-12)21-28(2,25)26)17-18(22)14-5-3-4-6-15(14)19(17)23/h3-10,16-17,21H,11H2,1-2H3/t16-/m1/s1
InChIKeyJMHRGMIYSUDWDN-MRXNPFEDSA-N
MW401.44 g/mol
LogP2.09
Rot. Bonds6

About methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate

methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate (PubChem CID 58856192) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate
PubChem CID58856192
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Namemethyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NS(C)(=O)=O)cc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO6S/c1-27-20(24)16(11-12-7-9-13(10-8-12)21-28(2,25)26)17-18(22)14-5-3-4-6-15(14)19(17)23/h3-10,16-17,21H,11H2,1-2H3/t16-/m1/s1
InChIKeyJMHRGMIYSUDWDN-MRXNPFEDSA-N
XLogP2.09
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
methyl 3-(4-fluorophenyl)-2-[4-(methanesulfonamido)anilino]propanoate
CID 86804274
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 167484112
N-[4-(hydrazinylmethyl)phenyl]methanesulfonamide
CID 67149033
4-[4-(methanesulfonamido)phenyl]-2-oxobutanamide
CID 141354301
N-ethyl-2-[4-(methanesulfonamido)phenyl]acetamide
CID 60747826
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
N-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166185009
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958
3-amino-N-[[4-(methanesulfonamido)phenyl]methyl]butanamide;hydrochloride
CID 119710882

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate (CID 58856192) is methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NS(C)(=O)=O)cc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate?
The InChIKey is JMHRGMIYSUDWDN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-27-20(24)16(11-12-7-9-13(10-8-12)21-28(2,25)26)17-18(22)14-5-3-4-6-15(14)19(17)23/h3-10,16-17,21H,11H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate?
methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate has a molecular weight of 401.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate is sourced from PubChem (CID 58856192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).