2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane

C22H44N2O4S — CID 90879430

IUPAC2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane
SMILESCC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCC2CNCNC2)cc1
InChIInChI=1S/C14H20N2O4S.4C2H6/c17-14(18)7-11-1-3-13(4-2-11)21(19,20)6-5-12-8-15-10-16-9-12;4*1-2/h1-4,12,15-16H,5-10H2,(H,17,18);4*1-2H3
InChIKeyGQYCHTQOCAVCEB-UHFFFAOYSA-N
MW432.67 g/mol
LogP4.35
Rot. Bonds6

About 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane

2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane (PubChem CID 90879430) has the molecular formula C22H44N2O4S and a molecular weight of 432.67 g/mol. Its IUPAC name is 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane
PubChem CID90879430
Molecular FormulaC22H44N2O4S
Molecular Weight432.67 g/mol
Exact Mass432.30
IUPAC Name2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane
SMILESCC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCC2CNCNC2)cc1
InChIInChI=1S/C14H20N2O4S.4C2H6/c17-14(18)7-11-1-3-13(4-2-11)21(19,20)6-5-12-8-15-10-16-9-12;4*1-2/h1-4,12,15-16H,5-10H2,(H,17,18);4*1-2H3
InChIKeyGQYCHTQOCAVCEB-UHFFFAOYSA-N
XLogP4.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid
CID 58754957
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
CID 90838558
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
2-[4-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]phenyl]acetic acid
CID 43440424
ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
CID 91252454
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
CID 58150647
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane?
The IUPAC name of 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane (CID 90879430) is 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane.
What is the SMILES notation for 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane?
The canonical SMILES for 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane is CC.CC.CC.CC.O=C(O)Cc1ccc(S(=O)(=O)CCC2CNCNC2)cc1.
What is the InChIKey of 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane?
The InChIKey is GQYCHTQOCAVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.4C2H6/c17-14(18)7-11-1-3-13(4-2-11)21(19,20)6-5-12-8-15-10-16-9-12;4*1-2/h1-4,12,15-16H,5-10H2,(H,17,18);4*1-2H3.
What are the key properties of 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane?
2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane has a molecular weight of 432.67 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-diazinan-5-yl)ethylsulfonyl]phenyl]acetic acid;ethane is sourced from PubChem (CID 90879430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).