methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate

C14H20N2O6S — CID 39666496

IUPACmethyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C14H20N2O6S/c1-10-8-12(16(18)19)9-13(11(10)2)23(20,21)15(3)7-5-6-14(17)22-4/h8-9H,5-7H2,1-4H3
InChIKeyDECYWNLJNFZNEO-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.79
Rot. Bonds7

About methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate

methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate (PubChem CID 39666496) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
PubChem CID39666496
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Namemethyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C14H20N2O6S/c1-10-8-12(16(18)19)9-13(11(10)2)23(20,21)15(3)7-5-6-14(17)22-4/h8-9H,5-7H2,1-4H3
InChIKeyDECYWNLJNFZNEO-UHFFFAOYSA-N
XLogP1.79
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119992357
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162
3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748387
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate (CID 39666496) is methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is DECYWNLJNFZNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-10-8-12(16(18)19)9-13(11(10)2)23(20,21)15(3)7-5-6-14(17)22-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 344.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 39666496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).