N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide

C27H25N3O5S — CID 57382920

IUPACN-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C27H25N3O5S/c1-35-23-15-21(29-36(33,34)24-11-5-9-20-10-6-14-28-25(20)24)12-13-22(23)26(31)30-17-27(32,18-30)16-19-7-3-2-4-8-19/h2-15,29,32H,16-18H2,1H3
InChIKeyZDLFADPFFVWHEJ-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.47
Rot. Bonds7

About N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 57382920) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID57382920
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC NameN-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C27H25N3O5S/c1-35-23-15-21(29-36(33,34)24-11-5-9-20-10-6-14-28-25(20)24)12-13-22(23)26(31)30-17-27(32,18-30)16-19-7-3-2-4-8-19/h2-15,29,32H,16-18H2,1H3
InChIKeyZDLFADPFFVWHEJ-UHFFFAOYSA-N
XLogP3.47
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide (CID 57382920) is N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CC(O)(Cc2ccccc2)C1.
What is the InChIKey of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is ZDLFADPFFVWHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-35-23-15-21(29-36(33,34)24-11-5-9-20-10-6-14-28-25(20)24)12-13-22(23)26(31)30-17-27(32,18-30)16-19-7-3-2-4-8-19/h2-15,29,32H,16-18H2,1H3.
What are the key properties of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 503.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57382920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).