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

C15H21ClN2O5S — CID 113145668

IUPACmethyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C15H21ClN2O5S/c1-10(2)17-14(19)7-8-18(24(4,21)22)13-9-11(15(20)23-3)5-6-12(13)16/h5-6,9-10H,7-8H2,1-4H3,(H,17,19)
InChIKeyVVINDIILAHNWJG-UHFFFAOYSA-N
MW376.86 g/mol
LogP1.81
Rot. Bonds7

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

methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (PubChem CID 113145668) has the molecular formula C15H21ClN2O5S and a molecular weight of 376.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
PubChem CID113145668
Molecular FormulaC15H21ClN2O5S
Molecular Weight376.86 g/mol
Exact Mass376.09
IUPAC Namemethyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C15H21ClN2O5S/c1-10(2)17-14(19)7-8-18(24(4,21)22)13-9-11(15(20)23-3)5-6-12(13)16/h5-6,9-10H,7-8H2,1-4H3,(H,17,19)
InChIKeyVVINDIILAHNWJG-UHFFFAOYSA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145627
methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate
CID 113145674
3-(2-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113143656
methyl 3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145586
3-(2,4-dimethoxy-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113145127
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
4-chloro-3-[methyl(methylsulfonyl)amino]-N-propan-2-ylbenzamide
CID 100786469
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113142556
methyl 3-[2-hydroxyethyl(methylsulfonyl)amino]-4-methoxybenzoate
CID 86720360
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190655
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate (CID 113145668) is methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is COC(=O)c1ccc(Cl)c(N(CCC(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
The InChIKey is VVINDIILAHNWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O5S/c1-10(2)17-14(19)7-8-18(24(4,21)22)13-9-11(15(20)23-3)5-6-12(13)16/h5-6,9-10H,7-8H2,1-4H3,(H,17,19).
What are the key properties of methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate?
methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate has a molecular weight of 376.86 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate is sourced from PubChem (CID 113145668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).