N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide

C33H30N4O4S — CID 2432161

IUPACN,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(=O)NNC(=O)c3ccc(CN(C)S(=O)(=O)c4ccc(C)cc4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H30N4O4S/c1-22-8-14-25(15-9-22)31-20-29(28-6-4-5-7-30(28)34-31)33(39)36-35-32(38)26-16-12-24(13-17-26)21-37(3)42(40,41)27-18-10-23(2)11-19-27/h4-20H,21H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyDNWGMPIRTCLBKR-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.41
Rot. Bonds7

About N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide

N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide (PubChem CID 2432161) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
PubChem CID2432161
Molecular FormulaC33H30N4O4S
Molecular Weight578.69 g/mol
Exact Mass578.20
IUPAC NameN,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(=O)NNC(=O)c3ccc(CN(C)S(=O)(=O)c4ccc(C)cc4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H30N4O4S/c1-22-8-14-25(15-9-22)31-20-29(28-6-4-5-7-30(28)34-31)33(39)36-35-32(38)26-16-12-24(13-17-26)21-37(3)42(40,41)27-18-10-23(2)11-19-27/h4-20H,21H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyDNWGMPIRTCLBKR-UHFFFAOYSA-N
XLogP5.41
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 8964759
N,4-dimethyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 4790073
N,4-dimethyl-N-[2-oxo-2-[2-(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinyl]ethyl]benzenesulfonamide
CID 27681392
N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2379105
N-[[4-[(furan-2-carbonylamino)carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 25499935
N'-[4-(dimethylamino)benzoyl]-2-pyridin-4-ylquinoline-4-carbohydrazide
CID 25394120
N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2094353
N-[[4-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 4799361
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-phenylethyl)benzamide
CID 132666915
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
N-[4-(diethylsulfamoyl)phenyl]-2-phenylquinoline-4-carboxamide;methane
CID 158402633
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 46494617

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide (CID 2432161) is N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(-c2cc(C(=O)NNC(=O)c3ccc(CN(C)S(=O)(=O)c4ccc(C)cc4)cc3)c3ccccc3n2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is DNWGMPIRTCLBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-22-8-14-25(15-9-22)31-20-29(28-6-4-5-7-30(28)34-31)33(39)36-35-32(38)26-16-12-24(13-17-26)21-37(3)42(40,41)27-18-10-23(2)11-19-27/h4-20H,21H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 578.69 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2432161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).