(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

C19H20BrNO4S2 — CID 10116097

IUPAC(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccc(Br)c3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C19H20BrNO4S2/c1-19(2)17(18(22)23)21(10-11-26-19)27(24,25)16-8-6-13(7-9-16)14-4-3-5-15(20)12-14/h3-9,12,17H,10-11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyHPRCWZYQITVVDD-KRWDZBQOSA-N
MW470.41 g/mol
LogP4.09
Rot. Bonds4

About (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 10116097) has the molecular formula C19H20BrNO4S2 and a molecular weight of 470.41 g/mol. Its IUPAC name is (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID10116097
Molecular FormulaC19H20BrNO4S2
Molecular Weight470.41 g/mol
Exact Mass469.00
IUPAC Name(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccc(Br)c3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C19H20BrNO4S2/c1-19(2)17(18(22)23)21(10-11-26-19)27(24,25)16-8-6-13(7-9-16)14-4-3-5-15(20)12-14/h3-9,12,17H,10-11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyHPRCWZYQITVVDD-KRWDZBQOSA-N
XLogP4.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 10116097) is (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccc(Br)c3)cc2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is HPRCWZYQITVVDD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrNO4S2/c1-19(2)17(18(22)23)21(10-11-26-19)27(24,25)16-8-6-13(7-9-16)14-4-3-5-15(20)12-14/h3-9,12,17H,10-11H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 470.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 10116097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).