4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile

C12H15N3O3S — CID 79675035

IUPAC4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile
SMILESCc1cccc(N)c1S(=O)(=O)N1CCOC(C#N)C1
InChIInChI=1S/C12H15N3O3S/c1-9-3-2-4-11(14)12(9)19(16,17)15-5-6-18-10(7-13)8-15/h2-4,10H,5-6,8,14H2,1H3
InChIKeyNXXGJARZNLEQFH-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.49
Rot. Bonds2

About 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile

4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile (PubChem CID 79675035) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile
PubChem CID79675035
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile
SMILESCc1cccc(N)c1S(=O)(=O)N1CCOC(C#N)C1
InChIInChI=1S/C12H15N3O3S/c1-9-3-2-4-11(14)12(9)19(16,17)15-5-6-18-10(7-13)8-15/h2-4,10H,5-6,8,14H2,1H3
InChIKeyNXXGJARZNLEQFH-UHFFFAOYSA-N
XLogP0.49
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533480
4-(4-fluoro-2,6-dimethylphenyl)sulfonylmorpholine-2-carbonitrile
CID 107327297
(3R)-1-(2-amino-6-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212018
4-(3-amino-4-hydroxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 79674690
2-(3,4-dimethylpiperazin-1-yl)sulfonyl-3-methylaniline
CID 63604384
4-(3-cyanophenyl)sulfonylmorpholine-2-carbonitrile
CID 78946042
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
CID 115558739
3-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166006
4-(4-methoxyphenyl)sulfonylmorpholine-2-carbonitrile
CID 78946237
3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
CID 79675140
4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
CID 82847459
1-(2-amino-6-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168134

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile (CID 79675035) is 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile is Cc1cccc(N)c1S(=O)(=O)N1CCOC(C#N)C1.
What is the InChIKey of 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile?
The InChIKey is NXXGJARZNLEQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-9-3-2-4-11(14)12(9)19(16,17)15-5-6-18-10(7-13)8-15/h2-4,10H,5-6,8,14H2,1H3.
What are the key properties of 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile?
4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile has a molecular weight of 281.34 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carbonitrile is sourced from PubChem (CID 79675035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).