(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

C27H37N3O5S — CID 54016788

About (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (PubChem CID 54016788) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
• PubChem CID: 54016788
• Molecular Formula: C27H37N3O5S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.25
• IUPAC Name: (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
• SMILES: CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCC4CCCN4CC)ccc3OC(C)(C)[C@H]2O)cc1
• InChI: InChI=1S/C27H37N3O5S/c1-5-18-9-12-21(13-10-18)36(33,34)29-24-22-16-19(11-14-23(22)35-27(3,4)25(24)31)26(32)28-17-20-8-7-15-30(20)6-2/h9-14,16,20,24-25,29,31H,5-8,15,17H2,1-4H3,(H,28,32)/t20?,24-,25+/m1/s1
• InChIKey: KWEIFSREMNLTJN-RQFYCUQDSA-N
• XLogP: 3.01
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?

The IUPAC name of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (CID 54016788) is (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.

What is the SMILES notation for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?

The canonical SMILES for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)NCC4CCCN4CC)ccc3OC(C)(C)[C@H]2O)cc1.

What is the InChIKey of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?

The InChIKey is KWEIFSREMNLTJN-RQFYCUQDSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-5-18-9-12-21(13-10-18)36(33,34)29-24-22-16-19(11-14-23(22)35-27(3,4)25(24)31)26(32)28-17-20-8-7-15-30(20)6-2/h9-14,16,20,24-25,29,31H,5-8,15,17H2,1-4H3,(H,28,32)/t20?,24-,25+/m1/s1.

What are the key properties of (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?

(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54016788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).