N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

C34H34N4O4S — CID 163664405

IUPACN-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(OCCC3=CC=C3)cc2)CC1
InChIInChI=1S/C34H34N4O4S/c39-34(29-12-14-30(15-13-29)36-43(40,41)32-9-2-7-28-8-3-19-35-33(28)32)38-21-4-20-37(22-23-38)25-27-10-16-31(17-11-27)42-24-18-26-5-1-6-26/h1-3,5-17,19,36H,4,18,20-25H2
InChIKeyIXEACHFZQDBHRF-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.65
Rot. Bonds10

About N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 163664405) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID163664405
Molecular FormulaC34H34N4O4S
Molecular Weight594.74 g/mol
Exact Mass594.23
IUPAC NameN-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(OCCC3=CC=C3)cc2)CC1
InChIInChI=1S/C34H34N4O4S/c39-34(29-12-14-30(15-13-29)36-43(40,41)32-9-2-7-28-8-3-19-35-33(28)32)38-21-4-20-37(22-23-38)25-27-10-16-31(17-11-27)42-24-18-26-5-1-6-26/h1-3,5-17,19,36H,4,18,20-25H2
InChIKeyIXEACHFZQDBHRF-UHFFFAOYSA-N
XLogP5.65
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 163664405) is N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(OCCC3=CC=C3)cc2)CC1.
What is the InChIKey of N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is IXEACHFZQDBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c39-34(29-12-14-30(15-13-29)36-43(40,41)32-9-2-7-28-8-3-19-35-33(28)32)38-21-4-20-37(22-23-38)25-27-10-16-31(17-11-27)42-24-18-26-5-1-6-26/h1-3,5-17,19,36H,4,18,20-25H2.
What are the key properties of N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 594.74 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[2-(cyclobutadienyl)ethoxy]phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 163664405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).