N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide

C21H25N3O4S — CID 124798108

IUPACN-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@H]3C2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15(25)23-18-6-8-19(9-7-18)29(27,28)24-13-16-4-2-10-21(26,20(16)14-24)17-5-3-11-22-12-17/h3,5-9,11-12,16,20,26H,2,4,10,13-14H2,1H3,(H,23,25)/t16-,20-,21+/m0/s1
InChIKeyCRZSZIYXBOGNHY-ORYQWCPZSA-N
MW415.52 g/mol
LogP2.35
Rot. Bonds4

About N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide

N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 124798108) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
PubChem CID124798108
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@H]3C2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15(25)23-18-6-8-19(9-7-18)29(27,28)24-13-16-4-2-10-21(26,20(16)14-24)17-5-3-11-22-12-17/h3,5-9,11-12,16,20,26H,2,4,10,13-14H2,1H3,(H,23,25)/t16-,20-,21+/m0/s1
InChIKeyCRZSZIYXBOGNHY-ORYQWCPZSA-N
XLogP2.35
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide (CID 124798108) is N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@H]3C2)cc1.
What is the InChIKey of N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is CRZSZIYXBOGNHY-ORYQWCPZSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15(25)23-18-6-8-19(9-7-18)29(27,28)24-13-16-4-2-10-21(26,20(16)14-24)17-5-3-11-22-12-17/h3,5-9,11-12,16,20,26H,2,4,10,13-14H2,1H3,(H,23,25)/t16-,20-,21+/m0/s1.
What are the key properties of N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 124798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).