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

C31H34N4O4S — CID 59634753

IUPACN-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)COc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C31H34N4O4S/c1-23(2)22-39-28-9-3-6-24(20-28)21-34-16-18-35(19-17-34)31(36)26-11-13-27(14-12-26)33-40(37,38)29-10-4-7-25-8-5-15-32-30(25)29/h3-15,20,23,33H,16-19,21-22H2,1-2H3
InChIKeyDOFWFCXBFRVBLO-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.03
Rot. Bonds9

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

N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634753) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634753
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC NameN-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)COc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C31H34N4O4S/c1-23(2)22-39-28-9-3-6-24(20-28)21-34-16-18-35(19-17-34)31(36)26-11-13-27(14-12-26)33-40(37,38)29-10-4-7-25-8-5-15-32-30(25)29/h3-15,20,23,33H,16-19,21-22H2,1-2H3
InChIKeyDOFWFCXBFRVBLO-UHFFFAOYSA-N
XLogP5.03
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129043245
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
N-[4-[4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634929
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634956
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634753) is N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(C)COc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is DOFWFCXBFRVBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-23(2)22-39-28-9-3-6-24(20-28)21-34-16-18-35(19-17-34)31(36)26-11-13-27(14-12-26)33-40(37,38)29-10-4-7-25-8-5-15-32-30(25)29/h3-15,20,23,33H,16-19,21-22H2,1-2H3.
What are the key properties of N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 558.70 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).