2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide

C27H31N3O5S2 — CID 142196519

IUPAC2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H31N3O5S2/c1-27(2,3)29-37(34,35)25-14-8-7-12-23(25)20-15-17-21(18-16-20)30-19-9-13-24(26(30)31)28-36(32,33)22-10-5-4-6-11-22/h4-8,10-12,14-18,24,28-29H,9,13,19H2,1-3H3
InChIKeyUBBMAUXCGULMGS-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide

2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 142196519) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide
PubChem CID142196519
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC Name2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H31N3O5S2/c1-27(2,3)29-37(34,35)25-14-8-7-12-23(25)20-15-17-21(18-16-20)30-19-9-13-24(26(30)31)28-36(32,33)22-10-5-4-6-11-22/h4-8,10-12,14-18,24,28-29H,9,13,19H2,1-3H3
InChIKeyUBBMAUXCGULMGS-UHFFFAOYSA-N
XLogP3.90
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide (CID 142196519) is 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is UBBMAUXCGULMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-27(2,3)29-37(34,35)25-14-8-7-12-23(25)20-15-17-21(18-16-20)30-19-9-13-24(26(30)31)28-36(32,33)22-10-5-4-6-11-22/h4-8,10-12,14-18,24,28-29H,9,13,19H2,1-3H3.
What are the key properties of 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide?
2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 541.70 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzenesulfonamido)-2-oxopiperidin-1-yl]phenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 142196519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).