(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide

C23H25N3O4S2 — CID 122683886

IUPAC(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide
SMILESC/C(=C(/C#N)S(=O)(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)s1
InChIInChI=1S/C23H25N3O4S2/c1-15(23(12-24)32(29,30)25-13-20(28)14-27)21-8-9-22(31-21)18-5-4-17-11-19(26(2)3)7-6-16(17)10-18/h4-11,20,25,27-28H,13-14H2,1-3H3/b23-15+
InChIKeyOTCDLVJCVUUUGE-HZHRSRAPSA-N
MW471.60 g/mol
LogP3.16
Rot. Bonds8

About (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide

(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide (PubChem CID 122683886) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide
PubChem CID122683886
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide
SMILESC/C(=C(/C#N)S(=O)(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)s1
InChIInChI=1S/C23H25N3O4S2/c1-15(23(12-24)32(29,30)25-13-20(28)14-27)21-8-9-22(31-21)18-5-4-17-11-19(26(2)3)7-6-16(17)10-18/h4-11,20,25,27-28H,13-14H2,1-3H3/b23-15+
InChIKeyOTCDLVJCVUUUGE-HZHRSRAPSA-N
XLogP3.16
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]-N-[(2R,3S,4R)-2,3,4-trihydroxyhexyl]prop-1-ene-1-sulfonamide
CID 166874184
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118949850
(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 118401183
1-cyano-N-(2,3-dihydroxypropyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 123858773
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[6-(dipropylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 118400989
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 118400972
(E)-1-cyano-N-(4-hydroxybutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide
CID 166874342
1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]prop-1-ene-1-sulfonamide
CID 123384197
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile
CID 145041328
(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 122682848
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682824

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide (CID 122683886) is (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)s1.
What is the InChIKey of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?
The InChIKey is OTCDLVJCVUUUGE-HZHRSRAPSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-15(23(12-24)32(29,30)25-13-20(28)14-27)21-8-9-22(31-21)18-5-4-17-11-19(26(2)3)7-6-16(17)10-18/h4-11,20,25,27-28H,13-14H2,1-3H3/b23-15+.
What are the key properties of (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide has a molecular weight of 471.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-(2,3-dihydroxypropyl)-2-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122683886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).