2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid

C18H21NO4S3 — CID 23441115

IUPAC2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)O)cc2)s1
InChIInChI=1S/C18H21NO4S3/c1-12-4-9-15(25-12)13-5-7-14(8-6-13)26(22,23)19-10-11-24-18(2,3)16(19)17(20)21/h4-9,16H,10-11H2,1-3H3,(H,20,21)
InChIKeyHMAAKISHSFNVQE-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.69
Rot. Bonds4

About 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid

2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 23441115) has the molecular formula C18H21NO4S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
PubChem CID23441115
Molecular FormulaC18H21NO4S3
Molecular Weight411.57 g/mol
Exact Mass411.06
IUPAC Name2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)O)cc2)s1
InChIInChI=1S/C18H21NO4S3/c1-12-4-9-15(25-12)13-5-7-14(8-6-13)26(22,23)19-10-11-24-18(2,3)16(19)17(20)21/h4-9,16H,10-11H2,1-3H3,(H,20,21)
InChIKeyHMAAKISHSFNVQE-UHFFFAOYSA-N
XLogP3.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10159194
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441199
(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 10227467
4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 23441096
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10205830

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid (CID 23441115) is 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid is Cc1ccc(-c2ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)O)cc2)s1.
What is the InChIKey of 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is HMAAKISHSFNVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S3/c1-12-4-9-15(25-12)13-5-7-14(8-6-13)26(22,23)19-10-11-24-18(2,3)16(19)17(20)21/h4-9,16H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid?
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 411.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 23441115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).