3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide

C13H18N2O6S2 — CID 20546233

IUPAC3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
SMILESCS(=O)(=O)c1cccc(S(C)(=O)=O)c1C(CC(N)=O)CC(N)=O
InChIInChI=1S/C13H18N2O6S2/c1-22(18,19)9-4-3-5-10(23(2,20)21)13(9)8(6-11(14)16)7-12(15)17/h3-5,8H,6-7H2,1-2H3,(H2,14,16)(H2,15,17)
InChIKeyYOJOEFYARPQQTJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP-0.67
Rot. Bonds7

About 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide

3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide (PubChem CID 20546233) has the molecular formula C13H18N2O6S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide.

Molecular Properties

Compound Name3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
PubChem CID20546233
Molecular FormulaC13H18N2O6S2
Molecular Weight362.43 g/mol
Exact Mass362.06
IUPAC Name3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
SMILESCS(=O)(=O)c1cccc(S(C)(=O)=O)c1C(CC(N)=O)CC(N)=O
InChIInChI=1S/C13H18N2O6S2/c1-22(18,19)9-4-3-5-10(23(2,20)21)13(9)8(6-11(14)16)7-12(15)17/h3-5,8H,6-7H2,1-2H3,(H2,14,16)(H2,15,17)
InChIKeyYOJOEFYARPQQTJ-UHFFFAOYSA-N
XLogP-0.67
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
2-(1-hydroxyethyl)-3-methylsulfonylphenol
CID 117308118
2-methyl-6-methylsulfonylbenzamide
CID 153435750
2-(2-chloro-6-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117416079
3-(2-hydroxy-6-methylsulfonylphenyl)butanal
CID 117357865
3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
CID 106095627
2-methoxy-3-methylsulfonylbenzamide
CID 70437297
3-(2-methylsulfonylphenyl)pentan-2-one
CID 63196318
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
2-(2-methylsulfonylanilino)propanamide
CID 43402598
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
CID 117359904

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide?
The IUPAC name of 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide (CID 20546233) is 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide.
What is the SMILES notation for 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide?
The canonical SMILES for 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide is CS(=O)(=O)c1cccc(S(C)(=O)=O)c1C(CC(N)=O)CC(N)=O.
What is the InChIKey of 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide?
The InChIKey is YOJOEFYARPQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S2/c1-22(18,19)9-4-3-5-10(23(2,20)21)13(9)8(6-11(14)16)7-12(15)17/h3-5,8H,6-7H2,1-2H3,(H2,14,16)(H2,15,17).
What are the key properties of 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide?
3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide has a molecular weight of 362.43 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide is sourced from PubChem (CID 20546233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).