2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid

C18H28N2O5S — CID 122072069

IUPAC2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCO1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)14-5-7-16(8-6-14)26(23,24)20-9-10-25-15(12-20)11-19(4)13-17(21)22/h5-8,15H,9-13H2,1-4H3,(H,21,22)
InChIKeyHHJRBGHEJLJJHD-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.39
Rot. Bonds6

About 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122072069) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID122072069
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCO1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)14-5-7-16(8-6-14)26(23,24)20-9-10-25-15(12-20)11-19(4)13-17(21)22/h5-8,15H,9-13H2,1-4H3,(H,21,22)
InChIKeyHHJRBGHEJLJJHD-UHFFFAOYSA-N
XLogP1.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072108
2-[[4-(3-chloro-2-methylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072081
2-[[4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120606955
2-[[4-[[2-(4-ethylphenyl)-2-methylpropyl]carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122005568
2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
CID 129006567
2-[[4-(3,3-dimethylbutyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043734
N-[4-[2-(chloromethyl)morpholin-4-yl]sulfonylphenyl]acetamide
CID 81214143
4-[2-(hydroxymethyl)morpholin-4-yl]sulfonyl-N-methylbenzamide
CID 81209377
2-[(4-ethylsulfonylmorpholin-2-yl)methyl-methylamino]acetamide
CID 154739726
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
2-[[4-[2-(2-bromophenyl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 128973419

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid (CID 122072069) is 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCO1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is HHJRBGHEJLJJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)14-5-7-16(8-6-14)26(23,24)20-9-10-25-15(12-20)11-19(4)13-17(21)22/h5-8,15H,9-13H2,1-4H3,(H,21,22).
What are the key properties of 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 384.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122072069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).