1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C22H21ClN2O4S2 — CID 11408932

IUPAC1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O4S2/c1-14-18-12-16(23)6-7-20(18)30-21(14)31(27,28)24-10-8-17(9-11-24)25-19-5-3-2-4-15(19)13-29-22(25)26/h2-7,12,17H,8-11,13H2,1H3
InChIKeyKJBRZKGIDGZCRK-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.17
Rot. Bonds3

About 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11408932) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID11408932
Molecular FormulaC22H21ClN2O4S2
Molecular Weight477.01 g/mol
Exact Mass476.06
IUPAC Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H21ClN2O4S2/c1-14-18-12-16(23)6-7-20(18)30-21(14)31(27,28)24-10-8-17(9-11-24)25-19-5-3-2-4-15(19)13-29-22(25)26/h2-7,12,17H,8-11,13H2,1H3
InChIKeyKJBRZKGIDGZCRK-UHFFFAOYSA-N
XLogP5.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11408932) is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KJBRZKGIDGZCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-14-18-12-16(23)6-7-20(18)30-21(14)31(27,28)24-10-8-17(9-11-24)25-19-5-3-2-4-15(19)13-29-22(25)26/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 477.01 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11408932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).