1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide

C20H25N3O5S2 — CID 2943248

IUPAC1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25N3O5S2/c1-2-13-21-20(24)19-16-22(29(25,26)17-9-5-3-6-10-17)14-15-23(19)30(27,28)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,21,24)
InChIKeyMCNDXHUCUBQXOS-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.28
Rot. Bonds7

About 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide

1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide (PubChem CID 2943248) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide
PubChem CID2943248
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Name1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide
SMILESCCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25N3O5S2/c1-2-13-21-20(24)19-16-22(29(25,26)17-9-5-3-6-10-17)14-15-23(19)30(27,28)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,21,24)
InChIKeyMCNDXHUCUBQXOS-UHFFFAOYSA-N
XLogP1.28
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide (CID 2943248) is 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide is CCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide?
The InChIKey is MCNDXHUCUBQXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-2-13-21-20(24)19-16-22(29(25,26)17-9-5-3-6-10-17)14-15-23(19)30(27,28)18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3,(H,21,24).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-propylpiperazine-2-carboxamide is sourced from PubChem (CID 2943248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).