N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H26N4O3S — CID 57383051

IUPACN-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCN(Cc1ccccc1)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C27H26N4O3S/c1-30(17-20-7-3-2-4-8-20)24-18-31(19-24)27(32)22-12-14-23(15-13-22)29-35(33,34)25-11-5-9-21-10-6-16-28-26(21)25/h2-16,24,29H,17-19H2,1H3
InChIKeyMDDSKBYITMEWRT-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.99
Rot. Bonds7

About N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57383051) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57383051
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCN(Cc1ccccc1)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C27H26N4O3S/c1-30(17-20-7-3-2-4-8-20)24-18-31(19-24)27(32)22-12-14-23(15-13-22)29-35(33,34)25-11-5-9-21-10-6-16-28-26(21)25/h2-16,24,29H,17-19H2,1H3
InChIKeyMDDSKBYITMEWRT-UHFFFAOYSA-N
XLogP3.99
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57383051) is N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CN(Cc1ccccc1)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1.
What is the InChIKey of N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is MDDSKBYITMEWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-30(17-20-7-3-2-4-8-20)24-18-31(19-24)27(32)22-12-14-23(15-13-22)29-35(33,34)25-11-5-9-21-10-6-16-28-26(21)25/h2-16,24,29H,17-19H2,1H3.
What are the key properties of N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 486.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[benzyl(methyl)amino]azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57383051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).