N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C34H39N3O6S — CID 6680152

About N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 6680152) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 6680152
• Molecular Formula: C34H39N3O6S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.26
• IUPAC Name: N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: C[C@H]1[C@@H](CN2CCC[C@H]2CO)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C34H39N3O6S/c1-23-30(20-37-18-4-7-29(37)22-39)42-34(43-33(23)27-13-11-25(21-38)12-14-27)28-15-9-24(10-16-28)19-36-44(40,41)31-8-2-5-26-6-3-17-35-32(26)31/h2-3,5-6,8-17,23,29-30,33-34,36,38-39H,4,7,18-22H2,1H3/t23-,29-,30+,33+,34?/m0/s1
• InChIKey: NEJJQMAFFYCTCD-BETGYQHBSA-N
• XLogP: 4.45
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
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-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 6680152) is N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is C[C@H]1[C@@H](CN2CCC[C@H]2CO)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is NEJJQMAFFYCTCD-BETGYQHBSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-23-30(20-37-18-4-7-29(37)22-39)42-34(43-33(23)27-13-11-25(21-38)12-14-27)28-15-9-24(10-16-28)19-36-44(40,41)31-8-2-5-26-6-3-17-35-32(26)31/h2-3,5-6,8-17,23,29-30,33-34,36,38-39H,4,7,18-22H2,1H3/t23-,29-,30+,33+,34?/m0/s1.

What are the key properties of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 617.77 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-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 6680152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).