methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate

C15H22N2O5S — CID 113145627

IUPACmethyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C15H22N2O5S/c1-11(2)16-14(18)9-10-17(23(4,20)21)13-7-5-12(6-8-13)15(19)22-3/h5-8,11H,9-10H2,1-4H3,(H,16,18)
InChIKeyWQCFYVZVHZGXJL-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.15
Rot. Bonds7

About methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate

methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (PubChem CID 113145627) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
PubChem CID113145627
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C15H22N2O5S/c1-11(2)16-14(18)9-10-17(23(4,20)21)13-7-5-12(6-8-13)15(19)22-3/h5-8,11H,9-10H2,1-4H3,(H,16,18)
InChIKeyWQCFYVZVHZGXJL-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145586
methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145668
4-(4-ethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53286515
3-(N-methylsulfonyl-4-piperidin-1-ylanilino)-N-propan-2-ylpropanamide
CID 113145813
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
N-butan-2-yl-3-(4-chloro-N-methylsulfonylanilino)propanamide
CID 113143863
3-(2,4-dimethoxy-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113145127
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
CID 113071226
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
2-(4-ethyl-N-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 113154143

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The IUPAC name of methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (CID 113145627) is methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The InChIKey is WQCFYVZVHZGXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11(2)16-14(18)9-10-17(23(4,20)21)13-7-5-12(6-8-13)15(19)22-3/h5-8,11H,9-10H2,1-4H3,(H,16,18).
What are the key properties of methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate has a molecular weight of 342.42 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is sourced from PubChem (CID 113145627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).