1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine

C12H21N3O3S — CID 104961647

IUPAC1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c[nH]1
InChIInChI=1S/C12H21N3O3S/c1-9-7-15(8-10(2)18-9)19(16,17)12-4-11(5-13-3)14-6-12/h4,6,9-10,13-14H,5,7-8H2,1-3H3/t9-,10+
InChIKeyBFPVYRIWIGSDSJ-AOOOYVTPSA-N
MW287.39 g/mol
LogP0.53
Rot. Bonds4

About 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine

1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine (PubChem CID 104961647) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
PubChem CID104961647
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c[nH]1
InChIInChI=1S/C12H21N3O3S/c1-9-7-15(8-10(2)18-9)19(16,17)12-4-11(5-13-3)14-6-12/h4,6,9-10,13-14H,5,7-8H2,1-3H3/t9-,10+
InChIKeyBFPVYRIWIGSDSJ-AOOOYVTPSA-N
XLogP0.53
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]methyl]ethanamine
CID 104961691
1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
CID 103541533
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-methylpyrrol-2-yl]-N-methylmethanamine
CID 104961654
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-1H-pyrrol-2-yl]methyl]ethanamine
CID 115562900
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961563
1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961603
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-1H-pyrrol-2-yl]methanol
CID 113336351
N-(cyclobutylmethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106024324
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-one
CID 92853527
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine (CID 104961647) is 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c[nH]1.
What is the InChIKey of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
The InChIKey is BFPVYRIWIGSDSJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9-7-15(8-10(2)18-9)19(16,17)12-4-11(5-13-3)14-6-12/h4,6,9-10,13-14H,5,7-8H2,1-3H3/t9-,10+.
What are the key properties of 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine has a molecular weight of 287.39 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 104961647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).