(3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide

C36H41N3O5S — CID 54043533

About (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide

(3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide (PubChem CID 54043533) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide
• PubChem CID: 54043533
• Molecular Formula: C36H41N3O5S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.28
• IUPAC Name: (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide
• SMILES: CN(Cc1ccccc1NC(=O)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc3ccccc13)[C@H](O)C(C)(C)O2)C1CCCCC1
• InChI: InChI=1S/C36H41N3O5S/c1-36(2)34(40)33(38-45(42,43)32-19-11-14-24-12-7-9-17-28(24)32)29-22-25(20-21-31(29)44-36)35(41)37-30-18-10-8-13-26(30)23-39(3)27-15-5-4-6-16-27/h7-14,17-22,27,33-34,38,40H,4-6,15-16,23H2,1-3H3,(H,37,41)/t33-,34+/m1/s1
• InChIKey: LNZOBQDFJSFKKY-NOCHOARKSA-N
• XLogP: 6.41
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide?

The IUPAC name of (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide (CID 54043533) is (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide.

What is the SMILES notation for (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide?

The canonical SMILES for (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide is CN(Cc1ccccc1NC(=O)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc3ccccc13)[C@H](O)C(C)(C)O2)C1CCCCC1.

What is the InChIKey of (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide?

The InChIKey is LNZOBQDFJSFKKY-NOCHOARKSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-36(2)34(40)33(38-45(42,43)32-19-11-14-24-12-7-9-17-28(24)32)29-22-25(20-21-31(29)44-36)35(41)37-30-18-10-8-13-26(30)23-39(3)27-15-5-4-6-16-27/h7-14,17-22,27,33-34,38,40H,4-6,15-16,23H2,1-3H3,(H,37,41)/t33-,34+/m1/s1.

What are the key properties of (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide?

(3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide has a molecular weight of 627.81 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-hydroxy-2,2-dimethyl-4-(naphthalen-1-ylsulfonylamino)-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54043533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).