N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H26N4O6S — CID 129293656

IUPACN-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1c(C=O)cccc1C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H26N4O6S/c1-39-27-22(19-34)6-2-8-24(27)29(36)33-17-15-32(16-18-33)28(35)21-10-12-23(13-11-21)31-40(37,38)25-9-3-5-20-7-4-14-30-26(20)25/h2-14,19,31H,15-18H2,1H3
InChIKeyIJOGSYPWQQMNOH-UHFFFAOYSA-N
MW558.62 g/mol
LogP3.45
Rot. Bonds7

About N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129293656) has the molecular formula C29H26N4O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID129293656
Molecular FormulaC29H26N4O6S
Molecular Weight558.62 g/mol
Exact Mass558.16
IUPAC NameN-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1c(C=O)cccc1C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H26N4O6S/c1-39-27-22(19-34)6-2-8-24(27)29(36)33-17-15-32(16-18-33)28(35)21-10-12-23(13-11-21)31-40(37,38)25-9-3-5-20-7-4-14-30-26(20)25/h2-14,19,31H,15-18H2,1H3
InChIKeyIJOGSYPWQQMNOH-UHFFFAOYSA-N
XLogP3.45
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
N-[4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505232
N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634877
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate
CID 163740658
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate
CID 59635188
acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 162304803
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635215

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 129293656) is N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1c(C=O)cccc1C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is IJOGSYPWQQMNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6S/c1-39-27-22(19-34)6-2-8-24(27)29(36)33-17-15-32(16-18-33)28(35)21-10-12-23(13-11-21)31-40(37,38)25-9-3-5-20-7-4-14-30-26(20)25/h2-14,19,31H,15-18H2,1H3.
What are the key properties of N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 558.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129293656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).