[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone

C29H36ClN3O3S — CID 70278809

IUPAC[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)C(CN)(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1)C(C)C
InChIInChI=1S/C29H36ClN3O3S/c1-20(2)29(19-31,21(3)4)25-9-5-22(6-10-25)28(34)32-13-15-33(16-14-32)37(35,36)27-12-8-23-17-26(30)11-7-24(23)18-27/h5-12,17-18,20-21H,13-16,19,31H2,1-4H3
InChIKeyYGQWQOILTMALSY-UHFFFAOYSA-N
MW542.15 g/mol
LogP5.15
Rot. Bonds7

About [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone

[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 70278809) has the molecular formula C29H36ClN3O3S and a molecular weight of 542.15 g/mol. Its IUPAC name is [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID70278809
Molecular FormulaC29H36ClN3O3S
Molecular Weight542.15 g/mol
Exact Mass541.22
IUPAC Name[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)C(CN)(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1)C(C)C
InChIInChI=1S/C29H36ClN3O3S/c1-20(2)29(19-31,21(3)4)25-9-5-22(6-10-25)28(34)32-13-15-33(16-14-32)37(35,36)27-12-8-23-17-26(30)11-7-24(23)18-27/h5-12,17-18,20-21H,13-16,19,31H2,1-4H3
InChIKeyYGQWQOILTMALSY-UHFFFAOYSA-N
XLogP5.15
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.15
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
CID 149151874
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methanone;hydrochloride
CID 22709763
[4-(3-amino-2-pyridinyl)phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 18628880
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
CID 22711111
[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 22628176
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
CID 22628091
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55605200

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 70278809) is [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone is CC(C)C(CN)(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)cc1)C(C)C.
What is the InChIKey of [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YGQWQOILTMALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3S/c1-20(2)29(19-31,21(3)4)25-9-5-22(6-10-25)28(34)32-13-15-33(16-14-32)37(35,36)27-12-8-23-17-26(30)11-7-24(23)18-27/h5-12,17-18,20-21H,13-16,19,31H2,1-4H3.
What are the key properties of [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 542.15 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 70278809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).