N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide

C13H20ClN3O3S2 — CID 17410558

IUPACN-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O3S2/c1-2-3-6-15-13(18)16-7-9-17(10-8-16)22(19,20)12-5-4-11(14)21-12/h4-5H,2-3,6-10H2,1H3,(H,15,18)
InChIKeyVTDZJPAWWPJNIQ-UHFFFAOYSA-N
MW365.91 g/mol
LogP2.22
Rot. Bonds5

About N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide

N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide (PubChem CID 17410558) has the molecular formula C13H20ClN3O3S2 and a molecular weight of 365.91 g/mol. Its IUPAC name is N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide
PubChem CID17410558
Molecular FormulaC13H20ClN3O3S2
Molecular Weight365.91 g/mol
Exact Mass365.06
IUPAC NameN-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O3S2/c1-2-3-6-15-13(18)16-7-9-17(10-8-16)22(19,20)12-5-4-11(14)21-12/h4-5H,2-3,6-10H2,1H3,(H,15,18)
InChIKeyVTDZJPAWWPJNIQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide (CID 17410558) is N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
The InChIKey is VTDZJPAWWPJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S2/c1-2-3-6-15-13(18)16-7-9-17(10-8-16)22(19,20)12-5-4-11(14)21-12/h4-5H,2-3,6-10H2,1H3,(H,15,18).
What are the key properties of N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide?
N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide has a molecular weight of 365.91 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 17410558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).