N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

C26H25N5O4S — CID 57383052

IUPACN-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCOc1cccnc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIInChI=1S/C26H25N5O4S/c1-17-14-19(26(32)31-15-20(16-31)29-25-22(35-2)8-5-13-28-25)10-11-21(17)30-36(33,34)23-9-3-6-18-7-4-12-27-24(18)23/h3-14,20,30H,15-16H2,1-2H3,(H,28,29)
InChIKeyJESHRXZXXYLZIX-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.68
Rot. Bonds7

About N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 57383052) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID57383052
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC NameN-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCOc1cccnc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIInChI=1S/C26H25N5O4S/c1-17-14-19(26(32)31-15-20(16-31)29-25-22(35-2)8-5-13-28-25)10-11-21(17)30-36(33,34)23-9-3-6-18-7-4-12-27-24(18)23/h3-14,20,30H,15-16H2,1-2H3,(H,28,29)
InChIKeyJESHRXZXXYLZIX-UHFFFAOYSA-N
XLogP3.68
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 57383052) is N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is COc1cccnc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1.
What is the InChIKey of N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is JESHRXZXXYLZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-17-14-19(26(32)31-15-20(16-31)29-25-22(35-2)8-5-13-28-25)10-11-21(17)30-36(33,34)23-9-3-6-18-7-4-12-27-24(18)23/h3-14,20,30H,15-16H2,1-2H3,(H,28,29).
What are the key properties of N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 503.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57383052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).