[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone

C28H30N4O5S2 — CID 42916226

IUPAC[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C28H30N4O5S2/c1-28(2,3)21-10-14-23(15-11-21)39(36,37)32-18-16-31(17-19-32)27(33)20-8-12-22(13-9-20)29-26-24-6-4-5-7-25(24)38(34,35)30-26/h4-15H,16-19H2,1-3H3,(H,29,30)
InChIKeyRRQCFMIRJDPOOF-UHFFFAOYSA-N
MW566.71 g/mol
LogP3.69
Rot. Bonds4

About [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone (PubChem CID 42916226) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
PubChem CID42916226
Molecular FormulaC28H30N4O5S2
Molecular Weight566.71 g/mol
Exact Mass566.17
IUPAC Name[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C28H30N4O5S2/c1-28(2,3)21-10-14-23(15-11-21)39(36,37)32-18-16-31(17-19-32)27(33)20-8-12-22(13-9-20)29-26-24-6-4-5-7-25(24)38(34,35)30-26/h4-15H,16-19H2,1-3H3,(H,29,30)
InChIKeyRRQCFMIRJDPOOF-UHFFFAOYSA-N
XLogP3.69
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 32930849
[4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55518345
(2-cyclohexylpyrrolidin-1-yl)-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 47067075
N-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]benzamide
CID 46536984
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 26313374
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
2-methyl-N-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 46450470
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 9150197
N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The IUPAC name of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone (CID 42916226) is [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
The InChIKey is RRQCFMIRJDPOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-28(2,3)21-10-14-23(15-11-21)39(36,37)32-18-16-31(17-19-32)27(33)20-8-12-22(13-9-20)29-26-24-6-4-5-7-25(24)38(34,35)30-26/h4-15H,16-19H2,1-3H3,(H,29,30).
What are the key properties of [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone?
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone has a molecular weight of 566.71 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone is sourced from PubChem (CID 42916226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).