[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride

C28H36ClN3O3S — CID 22628036

IUPAC[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1)C(C)C.Cl
InChIInChI=1S/C28H35N3O3S.ClH/c1-21(2)31(22(3)4)20-23-12-14-25(15-13-23)28(32)29-16-18-30(19-17-29)35(33,34)27-11-7-9-24-8-5-6-10-26(24)27;/h5-15,21-22H,16-20H2,1-4H3;1H
InChIKeyXJEACIKNAWOIIK-UHFFFAOYSA-N
MW530.13 g/mol
LogP5.03
Rot. Bonds7

About [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride

[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 22628036) has the molecular formula C28H36ClN3O3S and a molecular weight of 530.13 g/mol. Its IUPAC name is [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
PubChem CID22628036
Molecular FormulaC28H36ClN3O3S
Molecular Weight530.13 g/mol
Exact Mass529.22
IUPAC Name[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1)C(C)C.Cl
InChIInChI=1S/C28H35N3O3S.ClH/c1-21(2)31(22(3)4)20-23-12-14-25(15-13-23)28(32)29-16-18-30(19-17-29)35(33,34)27-11-7-9-24-8-5-6-10-26(24)27;/h5-15,21-22H,16-20H2,1-4H3;1H
InChIKeyXJEACIKNAWOIIK-UHFFFAOYSA-N
XLogP5.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.13
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 22628176
[2-(difluoromethoxy)phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 166230977
cyclopentyl-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 24945401
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55757296
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 108569250
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
N-benzyl-4-(4-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109046122
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
[4-(aminomethyl)phenyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119265565
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376

Frequently Asked Questions

What is the IUPAC name of [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride (CID 22628036) is [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride is CC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1)C(C)C.Cl.
What is the InChIKey of [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is XJEACIKNAWOIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S.ClH/c1-21(2)31(22(3)4)20-23-12-14-25(15-13-23)28(32)29-16-18-30(19-17-29)35(33,34)27-11-7-9-24-8-5-6-10-26(24)27;/h5-15,21-22H,16-20H2,1-4H3;1H.
What are the key properties of [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride?
[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 530.13 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 22628036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).