3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile

C13H17N3O3S — CID 64899141

IUPAC3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O3S/c1-13(2)9-19-6-5-16(13)20(17,18)12-4-3-10(8-14)7-11(12)15/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyADRSKGFAXXTLIH-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.94
Rot. Bonds2

About 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile

3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 64899141) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
PubChem CID64899141
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1(C)COCCN1S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O3S/c1-13(2)9-19-6-5-16(13)20(17,18)12-4-3-10(8-14)7-11(12)15/h3-4,7H,5-6,9,15H2,1-2H3
InChIKeyADRSKGFAXXTLIH-UHFFFAOYSA-N
XLogP0.94
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.94
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

2-Methyl-5-(morpholine-4-sulfonyl)aniline
CID 3769949
4-methyl-N-(4-(morpholinosulfonyl)phenyl)benzenesulfonamide
CID 1108169
N-(3-cyanophenyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 4392759
4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide
CID 136575018
2-(3,3-Dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 61429567
2-(3,3-Dimethylmorpholin-4-yl)sulfonyl-5-fluoroaniline
CID 61429812
2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63825310
5-(3,3-Dimethylmorpholin-4-yl)sulfonyl-4-fluoro-2-methylaniline
CID 64194125
2-amino-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 64898694
2-amino-4-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 64898918
2-amino-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 64898935
2-amino-4-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 64899357

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile (CID 64899141) is 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile is CC1(C)COCCN1S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is ADRSKGFAXXTLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2)9-19-6-5-16(13)20(17,18)12-4-3-10(8-14)7-11(12)15/h3-4,7H,5-6,9,15H2,1-2H3.
What are the key properties of 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 64899141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).