[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone

C28H35N3O4S — CID 22628176

IUPAC[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(O)ccc4c3)CC2)cc1)C(C)C
InChIInChI=1S/C28H35N3O4S/c1-20(2)31(21(3)4)19-22-5-7-23(8-6-22)28(33)29-13-15-30(16-14-29)36(34,35)27-12-10-24-17-26(32)11-9-25(24)18-27/h5-12,17-18,20-21,32H,13-16,19H2,1-4H3
InChIKeyNQXSNMFXBMXQID-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.31
Rot. Bonds7

About [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone

[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 22628176) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID22628176
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(O)ccc4c3)CC2)cc1)C(C)C
InChIInChI=1S/C28H35N3O4S/c1-20(2)31(21(3)4)19-22-5-7-23(8-6-22)28(33)29-13-15-30(16-14-29)36(34,35)27-12-10-24-17-26(32)11-9-25(24)18-27/h5-12,17-18,20-21,32H,13-16,19H2,1-4H3
InChIKeyNQXSNMFXBMXQID-UHFFFAOYSA-N
XLogP4.31
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 22628036
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628206
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
[4-[tert-butyl(ethyl)amino]phenyl]-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 22628059
[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 70278809
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 8623677
[4-(aminomethyl)phenyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119265565
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
(6-methyl-3-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148430

Frequently Asked Questions

What is the IUPAC name of [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 22628176) is [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone is CC(C)N(Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(O)ccc4c3)CC2)cc1)C(C)C.
What is the InChIKey of [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is NQXSNMFXBMXQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-20(2)31(21(3)4)19-22-5-7-23(8-6-22)28(33)29-13-15-30(16-14-29)36(34,35)27-12-10-24-17-26(32)11-9-25(24)18-27/h5-12,17-18,20-21,32H,13-16,19H2,1-4H3.
What are the key properties of [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone?
[4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 509.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[di(propan-2-yl)amino]methyl]phenyl]-[4-(6-hydroxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 22628176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).