N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide

C31H30N4O5S — CID 59118187

About N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide

N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide (PubChem CID 59118187) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide
• PubChem CID: 59118187
• Molecular Formula: C31H30N4O5S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide
• SMILES: COc1ccc(-c2ccc3c(c2)CCC(CNC[C@H](O)c2cccnc2)O3)cc1S(=O)(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C31H30N4O5S/c1-39-30-13-8-23(16-31(30)41(37,38)35-26-9-4-21(17-32)5-10-26)22-7-12-29-24(15-22)6-11-27(40-29)19-34-20-28(36)25-3-2-14-33-18-25/h2-5,7-10,12-16,18,27-28,34-36H,6,11,19-20H2,1H3/t27?,28-/m0/s1
• InChIKey: KNCUMHISGUCZCM-CPRJBALCSA-N
• XLogP: 4.45
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide?

The IUPAC name of N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide (CID 59118187) is N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide.

What is the SMILES notation for N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide?

The canonical SMILES for N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc3c(c2)CCC(CNC[C@H](O)c2cccnc2)O3)cc1S(=O)(=O)Nc1ccc(C#N)cc1.

What is the InChIKey of N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide?

The InChIKey is KNCUMHISGUCZCM-CPRJBALCSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-39-30-13-8-23(16-31(30)41(37,38)35-26-9-4-21(17-32)5-10-26)22-7-12-29-24(15-22)6-11-27(40-29)19-34-20-28(36)25-3-2-14-33-18-25/h2-5,7-10,12-16,18,27-28,34-36H,6,11,19-20H2,1H3/t27?,28-/m0/s1.

What are the key properties of N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide?

N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide has a molecular weight of 570.67 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 59118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).