2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid

C12H13BrClNO5S — CID 106605509

IUPAC2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CCO1
InChIInChI=1S/C12H13BrClNO5S/c13-10-6-9(1-2-11(10)14)21(18,19)15-3-4-20-8(7-15)5-12(16)17/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKeyHLDDYPJQRXZDFF-UHFFFAOYSA-N
MW398.66 g/mol
LogP1.97
Rot. Bonds4

About 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid

2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid (PubChem CID 106605509) has the molecular formula C12H13BrClNO5S and a molecular weight of 398.66 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
PubChem CID106605509
Molecular FormulaC12H13BrClNO5S
Molecular Weight398.66 g/mol
Exact Mass396.94
IUPAC Name2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CCO1
InChIInChI=1S/C12H13BrClNO5S/c13-10-6-9(1-2-11(10)14)21(18,19)15-3-4-20-8(7-15)5-12(16)17/h1-2,6,8H,3-5,7H2,(H,16,17)
InChIKeyHLDDYPJQRXZDFF-UHFFFAOYSA-N
XLogP1.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.66
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
2-(bromomethyl)-4-(3,4-dichlorophenyl)sulfonylmorpholine
CID 81212002
2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433224
2-[4-(3-chloro-2-fluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66434008
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidine
CID 106613066
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106605652
4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
CID 113242547
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144
2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid
CID 166239342

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid (CID 106605509) is 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CCO1.
What is the InChIKey of 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid?
The InChIKey is HLDDYPJQRXZDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO5S/c13-10-6-9(1-2-11(10)14)21(18,19)15-3-4-20-8(7-15)5-12(16)17/h1-2,6,8H,3-5,7H2,(H,16,17).
What are the key properties of 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid?
2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid has a molecular weight of 398.66 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid is sourced from PubChem (CID 106605509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).