butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate

C15H23NO4S — CID 70166955

IUPACbutan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(C)OC(=O)CC(C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-5-13(4)20-15(17)10-12(3)16-21(18,19)14-8-6-11(2)7-9-14/h6-9,12-13,16H,5,10H2,1-4H3
InChIKeySZZWHCXTMUGXNN-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.39
Rot. Bonds7

About butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate

butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 70166955) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namebutan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID70166955
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namebutan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(C)OC(=O)CC(C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-5-13(4)20-15(17)10-12(3)16-21(18,19)14-8-6-11(2)7-9-14/h6-9,12-13,16H,5,10H2,1-4H3
InChIKeySZZWHCXTMUGXNN-UHFFFAOYSA-N
XLogP2.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(4-oxo-5-phenylpentan-2-yl)benzenesulfonamide
CID 11301998
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
4-methyl-N-(4-oxo-5-thiophen-3-ylpentan-2-yl)benzenesulfonamide
CID 11221413
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
CID 139490787
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
4-methyl-N-[2-methyl-1-(4-methylphenyl)sulfonylbutyl]benzenesulfonamide
CID 71762025
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-propan-2-ylbutanamide
CID 7730689

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate (CID 70166955) is butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate is CCC(C)OC(=O)CC(C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is SZZWHCXTMUGXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-13(4)20-15(17)10-12(3)16-21(18,19)14-8-6-11(2)7-9-14/h6-9,12-13,16H,5,10H2,1-4H3.
What are the key properties of butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate?
butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 313.42 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 70166955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).