(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide

C29H33N3O8S — CID 122682943

IUPAC(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
SMILESC/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](C)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1
InChIInChI=1S/C29H33N3O8S/c1-17(26(15-30)41(36,37)31-16-25-28(34)27(33)18(2)29(35)40-25)23-7-8-24(39-23)21-4-3-20-14-22(6-5-19(20)13-21)32-9-11-38-12-10-32/h3-8,13-14,18,25,27-29,31,33-35H,9-12,16H2,1-2H3/b26-17+/t18-,25-,27-,28-,29?/m1/s1
InChIKeyXELSLYKWKJZIGC-XWFDMNRZSA-N
MW583.66 g/mol
LogP2.19
Rot. Bonds7

About (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide (PubChem CID 122682943) has the molecular formula C29H33N3O8S and a molecular weight of 583.66 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
PubChem CID122682943
Molecular FormulaC29H33N3O8S
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC Name(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
SMILESC/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](C)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1
InChIInChI=1S/C29H33N3O8S/c1-17(26(15-30)41(36,37)31-16-25-28(34)27(33)18(2)29(35)40-25)23-7-8-24(39-23)21-4-3-20-14-22(6-5-19(20)13-21)32-9-11-38-12-10-32/h3-8,13-14,18,25,27-29,31,33-35H,9-12,16H2,1-2H3/b26-17+/t18-,25-,27-,28-,29?/m1/s1
InChIKeyXELSLYKWKJZIGC-XWFDMNRZSA-N
XLogP2.19
TPSA165.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide (CID 122682943) is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](C)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1.
What is the InChIKey of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The InChIKey is XELSLYKWKJZIGC-XWFDMNRZSA-N. The full InChI is InChI=1S/C29H33N3O8S/c1-17(26(15-30)41(36,37)31-16-25-28(34)27(33)18(2)29(35)40-25)23-7-8-24(39-23)21-4-3-20-14-22(6-5-19(20)13-21)32-9-11-38-12-10-32/h3-8,13-14,18,25,27-29,31,33-35H,9-12,16H2,1-2H3/b26-17+/t18-,25-,27-,28-,29?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide has a molecular weight of 583.66 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122682943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).