methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate

C15H22ClNO3S — CID 140758091

IUPACmethyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
SMILESCOC(=O)CC(C)(NS(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-14(2,3)21(19)17-15(4,10-13(18)20-5)11-7-6-8-12(16)9-11/h6-9,17H,10H2,1-5H3
InChIKeyBXNSAMDJEIDDSW-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.17
Rot. Bonds5

About methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate

methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate (PubChem CID 140758091) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
PubChem CID140758091
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Namemethyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
SMILESCOC(=O)CC(C)(NS(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-14(2,3)21(19)17-15(4,10-13(18)20-5)11-7-6-8-12(16)9-11/h6-9,17H,10H2,1-5H3
InChIKeyBXNSAMDJEIDDSW-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate 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 (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
methyl 4-amino-3-(3-chlorophenyl)-3,4-dimethylpentanoate
CID 66098598
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
CID 90797903
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59764170
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(5-chloro-2-pyridinyl)-3-[3-(1,1-difluoroethyl)-5-fluorophenyl]propanoate
CID 58920929
methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate
CID 59152402
methyl 2-(3-chlorophenyl)-2-(2-methylanilino)propanoate
CID 60992232
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate?
The IUPAC name of methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate (CID 140758091) is methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate.
What is the SMILES notation for methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate?
The canonical SMILES for methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate is COC(=O)CC(C)(NS(=O)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate?
The InChIKey is BXNSAMDJEIDDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-14(2,3)21(19)17-15(4,10-13(18)20-5)11-7-6-8-12(16)9-11/h6-9,17H,10H2,1-5H3.
What are the key properties of methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate?
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate has a molecular weight of 331.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate is sourced from PubChem (CID 140758091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).