(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide

C19H29N3O3S — CID 158433107

IUPAC(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)S(=O)(=O)NCC(C)CO)cc1
InChIInChI=1S/C19H29N3O3S/c1-4-10-22(11-5-2)18-8-6-17(7-9-18)12-19(13-20)26(24,25)21-14-16(3)15-23/h6-9,12,16,21,23H,4-5,10-11,14-15H2,1-3H3/b19-12+
InChIKeyOFKRGUTYAXOIQC-XDHOZWIPSA-N
MW379.53 g/mol
LogP2.73
Rot. Bonds11

About (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide

(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide (PubChem CID 158433107) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
PubChem CID158433107
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
SMILESCCCN(CCC)c1ccc(/C=C(\C#N)S(=O)(=O)NCC(C)CO)cc1
InChIInChI=1S/C19H29N3O3S/c1-4-10-22(11-5-2)18-8-6-17(7-9-18)12-19(13-20)26(24,25)21-14-16(3)15-23/h6-9,12,16,21,23H,4-5,10-11,14-15H2,1-3H3/b19-12+
InChIKeyOFKRGUTYAXOIQC-XDHOZWIPSA-N
XLogP2.73
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682521
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
CID 166874188
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682823
(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 145041393
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123257873
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-(2-methoxyethyl)ethenesulfonamide
CID 122682465
1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123648482

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide (CID 158433107) is (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide is CCCN(CCC)c1ccc(/C=C(\C#N)S(=O)(=O)NCC(C)CO)cc1.
What is the InChIKey of (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide?
The InChIKey is OFKRGUTYAXOIQC-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-10-22(11-5-2)18-8-6-17(7-9-18)12-19(13-20)26(24,25)21-14-16(3)15-23/h6-9,12,16,21,23H,4-5,10-11,14-15H2,1-3H3/b19-12+.
What are the key properties of (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide?
(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide has a molecular weight of 379.53 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide is sourced from PubChem (CID 158433107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).