methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate

C18H21NO4S — CID 3854139

IUPACmethyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C18H21NO4S/c1-13(2)17(18(20)23-3)19-24(21,22)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17,19H,1-3H3
InChIKeySAHKOPGAMVMWNQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.83
Rot. Bonds6

About methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate

methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate (PubChem CID 3854139) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
PubChem CID3854139
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C18H21NO4S/c1-13(2)17(18(20)23-3)19-24(21,22)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17,19H,1-3H3
InChIKeySAHKOPGAMVMWNQ-UHFFFAOYSA-N
XLogP2.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate (CID 3854139) is methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate?
The InChIKey is SAHKOPGAMVMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(2)17(18(20)23-3)19-24(21,22)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17,19H,1-3H3.
What are the key properties of methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate?
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate has a molecular weight of 347.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3854139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).