3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide

C26H35N3O5S2 — CID 24979541

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H35N3O5S2/c1-21(2)18-29(24-11-16-35(31,32)20-24)26(30)23-9-6-10-25(17-23)36(33,34)28-14-12-27(13-15-28)19-22-7-4-3-5-8-22/h3-10,17,21,24H,11-16,18-20H2,1-2H3
InChIKeyXRKQGJVOWUSEFC-UHFFFAOYSA-N
MW533.72 g/mol
LogP2.48
Rot. Bonds8

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide (PubChem CID 24979541) has the molecular formula C26H35N3O5S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
PubChem CID24979541
Molecular FormulaC26H35N3O5S2
Molecular Weight533.72 g/mol
Exact Mass533.20
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H35N3O5S2/c1-21(2)18-29(24-11-16-35(31,32)20-24)26(30)23-9-6-10-25(17-23)36(33,34)28-14-12-27(13-15-28)19-22-7-4-3-5-8-22/h3-10,17,21,24H,11-16,18-20H2,1-2H3
InChIKeyXRKQGJVOWUSEFC-UHFFFAOYSA-N
XLogP2.48
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide (CID 24979541) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
The InChIKey is XRKQGJVOWUSEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S2/c1-21(2)18-29(24-11-16-35(31,32)20-24)26(30)23-9-6-10-25(17-23)36(33,34)28-14-12-27(13-15-28)19-22-7-4-3-5-8-22/h3-10,17,21,24H,11-16,18-20H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide has a molecular weight of 533.72 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 24979541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).