4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid

C15H22ClNO4S — CID 122127354

IUPAC4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCS(=O)(=O)c1c(Cl)cccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C15H22ClNO4S/c1-4-22(20,21)13-11(6-5-7-12(13)16)10-17-9-8-15(2,3)14(18)19/h5-7,17H,4,8-10H2,1-3H3,(H,18,19)
InChIKeyKTFUYLIPYSTSHV-UHFFFAOYSA-N
MW347.86 g/mol
LogP2.72
Rot. Bonds8

About 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127354) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127354
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Name4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCS(=O)(=O)c1c(Cl)cccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C15H22ClNO4S/c1-4-22(20,21)13-11(6-5-7-12(13)16)10-17-9-8-15(2,3)14(18)19/h5-7,17H,4,8-10H2,1-3H3,(H,18,19)
InChIKeyKTFUYLIPYSTSHV-UHFFFAOYSA-N
XLogP2.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126933
4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127294
4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127525
4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126863
4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126819
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126812

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122127354) is 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid is CCS(=O)(=O)c1c(Cl)cccc1CNCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is KTFUYLIPYSTSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-4-22(20,21)13-11(6-5-7-12(13)16)10-17-9-8-15(2,3)14(18)19/h5-7,17H,4,8-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 347.86 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).