methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate

C12H17NO4S — CID 64628913

IUPACmethyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC(C)CS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-9(8-18(3,15)16)13-11-6-4-10(5-7-11)12(14)17-2/h4-7,9,13H,8H2,1-3H3
InChIKeyAPUBLKDKKVDXBQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.32
Rot. Bonds5

About methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate

methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate (PubChem CID 64628913) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
PubChem CID64628913
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC(C)CS(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-9(8-18(3,15)16)13-11-6-4-10(5-7-11)12(14)17-2/h4-7,9,13H,8H2,1-3H3
InChIKeyAPUBLKDKKVDXBQ-UHFFFAOYSA-N
XLogP1.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630713
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
CID 64631526
methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate
CID 112508956
2-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630132
methyl N-[4-(1-ethylsulfonylpropan-2-ylamino)phenyl]carbamate
CID 115918902
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
N-ethyl-4-(1-methylsulfonylpropan-2-ylamino)benzenesulfonamide
CID 64629339
methyl 4-(2-methylsulfonylhydrazinyl)benzoate
CID 146277640
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate?
The IUPAC name of methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate (CID 64628913) is methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate is COC(=O)c1ccc(NC(C)CS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate?
The InChIKey is APUBLKDKKVDXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(8-18(3,15)16)13-11-6-4-10(5-7-11)12(14)17-2/h4-7,9,13H,8H2,1-3H3.
What are the key properties of methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate?
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate has a molecular weight of 271.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate is sourced from PubChem (CID 64628913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).