methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate

C15H20ClNO5S — CID 4825679

IUPACmethyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H20ClNO5S/c1-9(2)7-12(15(19)22-3)17-14(18)10-5-6-11(16)13(8-10)23(4,20)21/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)
InChIKeyGPJJPRMDGUDLRO-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.06
Rot. Bonds6

About methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate

methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate (PubChem CID 4825679) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
PubChem CID4825679
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Namemethyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H20ClNO5S/c1-9(2)7-12(15(19)22-3)17-14(18)10-5-6-11(16)13(8-10)23(4,20)21/h5-6,8-9,12H,7H2,1-4H3,(H,17,18)
InChIKeyGPJJPRMDGUDLRO-UHFFFAOYSA-N
XLogP2.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
CID 25437819
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 115409695
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43630484
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate (CID 4825679) is methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate?
The InChIKey is GPJJPRMDGUDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-9(2)7-12(15(19)22-3)17-14(18)10-5-6-11(16)13(8-10)23(4,20)21/h5-6,8-9,12H,7H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate?
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate has a molecular weight of 361.85 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 4825679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).