1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

C23H24N4O5S2 — CID 3119092

IUPAC1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccccn1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O5S2/c28-23(25-17-19-9-7-8-14-24-19)22-18-26(33(29,30)20-10-3-1-4-11-20)15-16-27(22)34(31,32)21-12-5-2-6-13-21/h1-14,22H,15-18H2,(H,25,28)
InChIKeyIQVOYBFAXFADTF-UHFFFAOYSA-N
MW500.60 g/mol
LogP1.46
Rot. Bonds7

About 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 3119092) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
PubChem CID3119092
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1ccccn1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O5S2/c28-23(25-17-19-9-7-8-14-24-19)22-18-26(33(29,30)20-10-3-1-4-11-20)15-16-27(22)34(31,32)21-12-5-2-6-13-21/h1-14,22H,15-18H2,(H,25,28)
InChIKeyIQVOYBFAXFADTF-UHFFFAOYSA-N
XLogP1.46
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide (CID 3119092) is 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide is O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is IQVOYBFAXFADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c28-23(25-17-19-9-7-8-14-24-19)22-18-26(33(29,30)20-10-3-1-4-11-20)15-16-27(22)34(31,32)21-12-5-2-6-13-21/h1-14,22H,15-18H2,(H,25,28).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 3119092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).