3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile

C23H30N4O3S — CID 166342929

IUPAC3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile
SMILESCC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(C)c1cccc(C#N)c1
InChIInChI=1S/C23H30N4O3S/c1-17(2)16-25-22-8-7-21(31(28,29)27-9-11-30-12-10-27)14-23(22)26-18(3)20-6-4-5-19(13-20)15-24/h4-8,13-14,17-18,25-26H,9-12,16H2,1-3H3
InChIKeyPOUVNEXQVRNELC-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.82
Rot. Bonds8

About 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile

3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile (PubChem CID 166342929) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile
PubChem CID166342929
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile
SMILESCC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(C)c1cccc(C#N)c1
InChIInChI=1S/C23H30N4O3S/c1-17(2)16-25-22-8-7-21(31(28,29)27-9-11-30-12-10-27)14-23(22)26-18(3)20-6-4-5-19(13-20)15-24/h4-8,13-14,17-18,25-26H,9-12,16H2,1-3H3
InChIKeyPOUVNEXQVRNELC-UHFFFAOYSA-N
XLogP3.82
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]naphthalene-2-sulfonamide
CID 5194420
3-cyclopentyl-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]propanamide
CID 25336261
3-[1-(1-morpholin-4-ylpropan-2-ylamino)ethyl]benzonitrile
CID 43779519
3-cyano-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 7936853
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
CID 98606271
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
N-[1-(3-bromophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 43873920
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 28555474
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093007
5-morpholin-4-ylsulfonyl-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 9211241
tert-butyl (2R)-2-[1-(3-morpholin-4-ylsulfonylphenyl)ethylamino]propanoate
CID 86814470
N-methyl-3-morpholin-4-ylsulfonylbenzenesulfonamide
CID 49236430

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile (CID 166342929) is 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile is CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile?
The InChIKey is POUVNEXQVRNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-17(2)16-25-22-8-7-21(31(28,29)27-9-11-30-12-10-27)14-23(22)26-18(3)20-6-4-5-19(13-20)15-24/h4-8,13-14,17-18,25-26H,9-12,16H2,1-3H3.
What are the key properties of 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile?
3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile has a molecular weight of 442.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylanilino]ethyl]benzonitrile is sourced from PubChem (CID 166342929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).