2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid

C18H21NO4S — CID 122099745

IUPAC2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCNC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO4S/c20-18(21)14-24(22,23)12-11-19-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2,(H,20,21)
InChIKeyBQLLNUJGYMITLG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.06
Rot. Bonds9

About 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid

2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid (PubChem CID 122099745) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid
PubChem CID122099745
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)CCNC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO4S/c20-18(21)14-24(22,23)12-11-19-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2,(H,20,21)
InChIKeyBQLLNUJGYMITLG-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
2-(1,2-diphenylethylamino)ethyl carbamate
CID 83191437
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
N-(2-fluoroethyl)-1,2-diphenylethanamine
CID 113247505
N'-(1,2-diphenylethyl)ethane-1,2-diamine;dihydrochloride
CID 70443145
N-(2-ethylsulfonylethyl)-2-methoxy-1-phenylethanamine
CID 107234098
1,2-diphenylethylurea
CID 2853470
1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
N-[(1S)-1,2-diphenylethyl]hydroxylamine
CID 163358827
N-(1,2-diphenylethyl)hydroxylamine
CID 82685199
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1,2-diphenylethylamino)acetamide
CID 55469182
N-(2-ethoxyethyl)-1,2-diphenylethanamine
CID 43403746

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid (CID 122099745) is 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)CCNC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid?
The InChIKey is BQLLNUJGYMITLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c20-18(21)14-24(22,23)12-11-19-17(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2,(H,20,21).
What are the key properties of 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid?
2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-diphenylethylamino)ethylsulfonyl]acetic acid is sourced from PubChem (CID 122099745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).