5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide

C31H38N2O5S2 — CID 57430598

IUPAC5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H38N2O5S2/c1-22(2)28-16-15-27(39(35,36)26-9-7-6-8-10-26)21-29(28)40(37,38)32-25-17-19-33(20-18-25)30(34)23-11-13-24(14-12-23)31(3,4)5/h6-16,21-22,25,32H,17-20H2,1-5H3
InChIKeyBCWLERPCBWUKRP-UHFFFAOYSA-N
MW582.79 g/mol
LogP5.52
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide

5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide (PubChem CID 57430598) has the molecular formula C31H38N2O5S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide
PubChem CID57430598
Molecular FormulaC31H38N2O5S2
Molecular Weight582.79 g/mol
Exact Mass582.22
IUPAC Name5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H38N2O5S2/c1-22(2)28-16-15-27(39(35,36)26-9-7-6-8-10-26)21-29(28)40(37,38)32-25-17-19-33(20-18-25)30(34)23-11-13-24(14-12-23)31(3,4)5/h6-16,21-22,25,32H,17-20H2,1-5H3
InChIKeyBCWLERPCBWUKRP-UHFFFAOYSA-N
XLogP5.52
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-ethylbenzenesulfonamide
CID 108565613
4-tert-butyl-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564360
5-(benzenesulfonyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylbenzenesulfonamide
CID 57430376
4-[(2-propan-2-ylphenyl)sulfonylamino]piperidine-1-carboxylic acid
CID 69166315
3,4-dimethyl-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563684
2,5-dimethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567274
4-tert-butyl-N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]benzamide
CID 108561415
4-(4-benzoylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 41309315
4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
CID 108563235
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
N-[1-(4-butylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470537
4-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 50823789

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide (CID 57430598) is 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NC1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide?
The InChIKey is BCWLERPCBWUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S2/c1-22(2)28-16-15-27(39(35,36)26-9-7-6-8-10-26)21-29(28)40(37,38)32-25-17-19-33(20-18-25)30(34)23-11-13-24(14-12-23)31(3,4)5/h6-16,21-22,25,32H,17-20H2,1-5H3.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide has a molecular weight of 582.79 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-2-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 57430598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).