N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

C30H27N5O6S — CID 20815739

About N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (PubChem CID 20815739) has the molecular formula C30H27N5O6S and a molecular weight of 585.64 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
• PubChem CID: 20815739
• Molecular Formula: C30H27N5O6S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
• SMILES: N#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cccc(-c2ccc3c(c2)CCC(CNCC(O)c2cccnc2)O3)c1
• InChI: InChI=1S/C30H27N5O6S/c31-16-24-14-25(35(37)38)8-10-28(24)34-42(39,40)27-5-1-3-20(15-27)21-7-11-30-22(13-21)6-9-26(41-30)18-33-19-29(36)23-4-2-12-32-17-23/h1-5,7-8,10-15,17,26,29,33-34,36H,6,9,18-19H2
• InChIKey: NMSDQSSYZVIHMX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 167.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

The IUPAC name of N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (CID 20815739) is N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

The canonical SMILES for N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is N#Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cccc(-c2ccc3c(c2)CCC(CNCC(O)c2cccnc2)O3)c1.

What is the InChIKey of N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

The InChIKey is NMSDQSSYZVIHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6S/c31-16-24-14-25(35(37)38)8-10-28(24)34-42(39,40)27-5-1-3-20(15-27)21-7-11-30-22(13-21)6-9-26(41-30)18-33-19-29(36)23-4-2-12-32-17-23/h1-5,7-8,10-15,17,26,29,33-34,36H,6,9,18-19H2.

What are the key properties of N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide has a molecular weight of 585.64 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 20815739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).