4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide

C18H20Cl2N4O4S2 — CID 11627317

IUPAC4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide
SMILESCCCC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O4S2/c1-2-3-14(25)12-10-13(19)17(21-11-12)23-6-8-24(9-7-23)18(26)22-30(27,28)16-5-4-15(20)29-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,22,26)
InChIKeyVGMHGUWPHMZGNB-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.65
Rot. Bonds6

About 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide

4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide (PubChem CID 11627317) has the molecular formula C18H20Cl2N4O4S2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide
PubChem CID11627317
Molecular FormulaC18H20Cl2N4O4S2
Molecular Weight491.42 g/mol
Exact Mass490.03
IUPAC Name4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide
SMILESCCCC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N4O4S2/c1-2-3-14(25)12-10-13(19)17(21-11-12)23-6-8-24(9-7-23)18(26)22-30(27,28)16-5-4-15(20)29-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,22,26)
InChIKeyVGMHGUWPHMZGNB-UHFFFAOYSA-N
XLogP3.65
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide (CID 11627317) is 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide is CCCC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1.
What is the InChIKey of 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
The InChIKey is VGMHGUWPHMZGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4S2/c1-2-3-14(25)12-10-13(19)17(21-11-12)23-6-8-24(9-7-23)18(26)22-30(27,28)16-5-4-15(20)29-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,22,26).
What are the key properties of 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide has a molecular weight of 491.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butanoyl-3-chloro-2-pyridinyl)-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 11627317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).