[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone

C22H22ClN3O3S2 — CID 11398145

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C22H22ClN3O3S2/c23-18-3-1-16-12-19(4-2-15(16)11-18)31(28,29)26-9-7-25(8-10-26)22(27)21-13-17-14-24-6-5-20(17)30-21/h1-4,11-13,24H,5-10,14H2
InChIKeyHXVJPQLFQYUTDS-UHFFFAOYSA-N
MW476.02 g/mol
LogP3.35
Rot. Bonds3

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone (PubChem CID 11398145) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone
PubChem CID11398145
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C22H22ClN3O3S2/c23-18-3-1-16-12-19(4-2-15(16)11-18)31(28,29)26-9-7-25(8-10-26)22(27)21-13-17-14-24-6-5-20(17)30-21/h1-4,11-13,24H,5-10,14H2
InChIKeyHXVJPQLFQYUTDS-UHFFFAOYSA-N
XLogP3.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone (CID 11398145) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone.
What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone is O=C(c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone?
The InChIKey is HXVJPQLFQYUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c23-18-3-1-16-12-19(4-2-15(16)11-18)31(28,29)26-9-7-25(8-10-26)22(27)21-13-17-14-24-6-5-20(17)30-21/h1-4,11-13,24H,5-10,14H2.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone has a molecular weight of 476.02 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)methanone is sourced from PubChem (CID 11398145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).