(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid

C24H32N2O4S2 — CID 10227467

IUPAC(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC(C)CNCc1ccc(-c2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C24H32N2O4S2/c1-17(2)15-25-16-18-5-7-19(8-6-18)20-9-11-21(12-10-20)32(29,30)26-13-14-31-24(3,4)22(26)23(27)28/h5-12,17,22,25H,13-16H2,1-4H3,(H,27,28)/t22-/m0/s1
InChIKeyGDPMMMMTAACOSW-QFIPXVFZSA-N
MW476.66 g/mol
LogP4.07
Rot. Bonds8

About (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid

(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 10227467) has the molecular formula C24H32N2O4S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
PubChem CID10227467
Molecular FormulaC24H32N2O4S2
Molecular Weight476.66 g/mol
Exact Mass476.18
IUPAC Name(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC(C)CNCc1ccc(-c2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C24H32N2O4S2/c1-17(2)15-25-16-18-5-7-19(8-6-18)20-9-11-21(12-10-20)32(29,30)26-13-14-31-24(3,4)22(26)23(27)28/h5-12,17,22,25H,13-16H2,1-4H3,(H,27,28)/t22-/m0/s1
InChIKeyGDPMMMMTAACOSW-QFIPXVFZSA-N
XLogP4.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
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-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441199
4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 23441096
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441115
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
(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 (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid (CID 10227467) is (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid is CC(C)CNCc1ccc(-c2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is GDPMMMMTAACOSW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O4S2/c1-17(2)15-25-16-18-5-7-19(8-6-18)20-9-11-21(12-10-20)32(29,30)26-13-14-31-24(3,4)22(26)23(27)28/h5-12,17,22,25H,13-16H2,1-4H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 476.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 10227467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).