(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide

C29H34N4O8S — CID 122684053

About (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide (PubChem CID 122684053) has the molecular formula C29H34N4O8S and a molecular weight of 598.68 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
• PubChem CID: 122684053
• Molecular Formula: C29H34N4O8S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.21
• IUPAC Name: (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
• SMILES: C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1
• InChI: InChI=1S/C29H34N4O8S/c1-17(25(15-30)42(38,39)31-16-24-26(34)27(35)28(36)29(37)41-24)22-7-8-23(40-22)20-4-3-19-14-21(6-5-18(19)13-20)33-11-9-32(2)10-12-33/h3-8,13-14,24,26-29,31,34-37H,9-12,16H2,1-2H3/b25-17+/t24-,26-,27+,28-,29?/m1/s1
• InChIKey: QVPAVYGWFJPMLA-CJYWHYCZSA-N
• XLogP: 0.83
• TPSA: 179.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

The IUPAC name of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide (CID 122684053) is (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

The canonical SMILES for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(N4CCN(C)CC4)ccc3c2)o1.

What is the InChIKey of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

The InChIKey is QVPAVYGWFJPMLA-CJYWHYCZSA-N. The full InChI is InChI=1S/C29H34N4O8S/c1-17(25(15-30)42(38,39)31-16-24-26(34)27(35)28(36)29(37)41-24)22-7-8-23(40-22)20-4-3-19-14-21(6-5-18(19)13-20)33-11-9-32(2)10-12-33/h3-8,13-14,24,26-29,31,34-37H,9-12,16H2,1-2H3/b25-17+/t24-,26-,27+,28-,29?/m1/s1.

What are the key properties of (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?

(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide has a molecular weight of 598.68 g/mol, XLogP of 0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122684053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).