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

C28H24Cl2N4O4S — CID 59634934

IUPACN-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C28H24Cl2N4O4S/c29-21-9-12-23(24(30)18-21)28(36)34-15-3-14-33(16-17-34)27(35)20-7-10-22(11-8-20)32-39(37,38)25-6-1-4-19-5-2-13-31-26(19)25/h1-2,4-13,18,32H,3,14-17H2
InChIKeyAKIHBGOONMZENR-UHFFFAOYSA-N
MW583.50 g/mol
LogP5.33
Rot. Bonds5

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

N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634934) has the molecular formula C28H24Cl2N4O4S and a molecular weight of 583.50 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634934
Molecular FormulaC28H24Cl2N4O4S
Molecular Weight583.50 g/mol
Exact Mass582.09
IUPAC NameN-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C28H24Cl2N4O4S/c29-21-9-12-23(24(30)18-21)28(36)34-15-3-14-33(16-17-34)27(35)20-7-10-22(11-8-20)32-39(37,38)25-6-1-4-19-5-2-13-31-26(19)25/h1-2,4-13,18,32H,3,14-17H2
InChIKeyAKIHBGOONMZENR-UHFFFAOYSA-N
XLogP5.33
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 162304803
(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634873
N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634885
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
acetic acid;N-[4-[4-(4-chlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2,6-difluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 159299433
N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404592
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507
N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129293656

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634934) is N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is AKIHBGOONMZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O4S/c29-21-9-12-23(24(30)18-21)28(36)34-15-3-14-33(16-17-34)27(35)20-7-10-22(11-8-20)32-39(37,38)25-6-1-4-19-5-2-13-31-26(19)25/h1-2,4-13,18,32H,3,14-17H2.
What are the key properties of N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 583.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).