2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine

C22H30N2O3S — CID 68556219

IUPAC2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@@H]2C)cc1
InChIInChI=1S/C22H30N2O3S/c1-17(2)14-23-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)28(25,26)24-12-13-27-16-18(24)3/h4-11,17-18,23H,12-16H2,1-3H3/t18-/m0/s1
InChIKeyVAAVZLJWXZUIAH-SFHVURJKSA-N
MW402.56 g/mol
LogP3.51
Rot. Bonds7

About 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine

2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine (PubChem CID 68556219) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine
PubChem CID68556219
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@@H]2C)cc1
InChIInChI=1S/C22H30N2O3S/c1-17(2)14-23-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)28(25,26)24-12-13-27-16-18(24)3/h4-11,17-18,23H,12-16H2,1-3H3/t18-/m0/s1
InChIKeyVAAVZLJWXZUIAH-SFHVURJKSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine (CID 68556219) is 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine is CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@@H]2C)cc1.
What is the InChIKey of 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine?
The InChIKey is VAAVZLJWXZUIAH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17(2)14-23-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)28(25,26)24-12-13-27-16-18(24)3/h4-11,17-18,23H,12-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine?
2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine has a molecular weight of 402.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-[2-[(3S)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 68556219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).