N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C29H34N2O6S — CID 6680468

About N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6680468) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 6680468
• Molecular Formula: C29H34N2O6S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C29H34N2O6S/c1-20-27(18-31-15-14-25(33)17-31)36-29(37-28(20)22-12-10-21(19-32)11-13-22)23-6-5-7-24(16-23)30-38(34,35)26-8-3-2-4-9-26/h2-13,16,20,25,27-30,32-33H,14-15,17-19H2,1H3/t20-,25+,27+,28?,29?/m0/s1
• InChIKey: GEEZIONLBUTZKU-WTIRYNEKSA-N
• XLogP: 3.84
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6680468) is N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN1CC[C@@H](O)C1.

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

The InChIKey is GEEZIONLBUTZKU-WTIRYNEKSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-20-27(18-31-15-14-25(33)17-31)36-29(37-28(20)22-12-10-21(19-32)11-13-22)23-6-5-7-24(16-23)30-38(34,35)26-8-3-2-4-9-26/h2-13,16,20,25,27-30,32-33H,14-15,17-19H2,1H3/t20-,25+,27+,28?,29?/m0/s1.

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

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6680468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).