2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide

C16H20ClN3O3S2 — CID 139897438

IUPAC2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1
InChIInChI=1S/C16H20ClN3O3S2/c1-19(2)15(21)9-13-10-20(6-5-18-13)25(22,23)16-7-11-3-4-12(17)8-14(11)24-16/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3
InChIKeyHVLFUGKMYVQBHH-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide

2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide (PubChem CID 139897438) has the molecular formula C16H20ClN3O3S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
PubChem CID139897438
Molecular FormulaC16H20ClN3O3S2
Molecular Weight401.94 g/mol
Exact Mass401.06
IUPAC Name2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1
InChIInChI=1S/C16H20ClN3O3S2/c1-19(2)15(21)9-13-10-20(6-5-18-13)25(22,23)16-7-11-3-4-12(17)8-14(11)24-16/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3
InChIKeyHVLFUGKMYVQBHH-UHFFFAOYSA-N
XLogP2.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide (CID 139897438) is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1.
What is the InChIKey of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
The InChIKey is HVLFUGKMYVQBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S2/c1-19(2)15(21)9-13-10-20(6-5-18-13)25(22,23)16-7-11-3-4-12(17)8-14(11)24-16/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3.
What are the key properties of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide?
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 401.94 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 139897438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).