N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide

C28H30N4O3S — CID 129293676

IUPACN-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5c4N=CCC5)cc3)CC2)cc1C
InChIInChI=1S/C28H30N4O3S/c1-20-8-13-25(19-21(20)2)31-15-17-32(18-16-31)28(33)23-9-11-24(12-10-23)30-36(34,35)26-7-3-5-22-6-4-14-29-27(22)26/h3,5,7-14,19,30H,4,6,15-18H2,1-2H3
InChIKeyCSNACOWPASIGEC-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.72
Rot. Bonds5

About N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide

N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide (PubChem CID 129293676) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide
PubChem CID129293676
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5c4N=CCC5)cc3)CC2)cc1C
InChIInChI=1S/C28H30N4O3S/c1-20-8-13-25(19-21(20)2)31-15-17-32(18-16-31)28(33)23-9-11-24(12-10-23)30-36(34,35)26-7-3-5-22-6-4-14-29-27(22)26/h3,5,7-14,19,30H,4,6,15-18H2,1-2H3
InChIKeyCSNACOWPASIGEC-UHFFFAOYSA-N
XLogP4.72
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide
CID 156554031
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 126415422
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate
CID 59635188
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 2441786
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 2982299
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 55646281
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
2-methoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 134025737
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 134014781
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide (CID 129293676) is N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide is Cc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5c4N=CCC5)cc3)CC2)cc1C.
What is the InChIKey of N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide?
The InChIKey is CSNACOWPASIGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-20-8-13-25(19-21(20)2)31-15-17-32(18-16-31)28(33)23-9-11-24(12-10-23)30-36(34,35)26-7-3-5-22-6-4-14-29-27(22)26/h3,5,7-14,19,30H,4,6,15-18H2,1-2H3.
What are the key properties of N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide?
N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide has a molecular weight of 502.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydroquinoline-8-sulfonamide is sourced from PubChem (CID 129293676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).