5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

C20H23NO4S — CID 119133863

IUPAC5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cccc(CS(=O)c2ccccc2)c1
InChIInChI=1S/C20H23NO4S/c1-20(2,13-19(23)24)12-18(22)21-16-8-6-7-15(11-16)14-26(25)17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCSMIQBUVHUZWDC-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.82
Rot. Bonds8

About 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 119133863) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID119133863
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cccc(CS(=O)c2ccccc2)c1
InChIInChI=1S/C20H23NO4S/c1-20(2,13-19(23)24)12-18(22)21-16-8-6-7-15(11-16)14-26(25)17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCSMIQBUVHUZWDC-UHFFFAOYSA-N
XLogP3.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
CID 95975369
2-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpentanamide
CID 119789921
5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 56816642
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120633764
(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120633763
3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol
CID 97236714
N-[3-(benzenesulfinylmethyl)phenyl]-3-(4-cyanophenyl)sulfanylpropanamide
CID 86956473
N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 86956484
5-[3-(1-ethyltetrazol-5-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137389
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628832

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 119133863) is 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cccc(CS(=O)c2ccccc2)c1.
What is the InChIKey of 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is CSMIQBUVHUZWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,13-19(23)24)12-18(22)21-16-8-6-7-15(11-16)14-26(25)17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 373.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 119133863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).