3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one

C24H27ClN4O5S — CID 44587039

IUPAC3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2)CC1CN1CCCC1
InChIInChI=1S/C24H27ClN4O5S/c25-18-8-9-22-21(14-18)29(24(31)34-22)17-23(30)28-13-12-27(16-19(28)15-26-10-4-5-11-26)35(32,33)20-6-2-1-3-7-20/h1-3,6-9,14,19H,4-5,10-13,15-17H2
InChIKeySMFLJLXMNCFDOQ-UHFFFAOYSA-N
MW519.02 g/mol
LogP2.25
Rot. Bonds6

About 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one

3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one (PubChem CID 44587039) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one
PubChem CID44587039
Molecular FormulaC24H27ClN4O5S
Molecular Weight519.02 g/mol
Exact Mass518.14
IUPAC Name3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2)CC1CN1CCCC1
InChIInChI=1S/C24H27ClN4O5S/c25-18-8-9-22-21(14-18)29(24(31)34-22)17-23(30)28-13-12-27(16-19(28)15-26-10-4-5-11-26)35(32,33)20-6-2-1-3-7-20/h1-3,6-9,14,19H,4-5,10-13,15-17H2
InChIKeySMFLJLXMNCFDOQ-UHFFFAOYSA-N
XLogP2.25
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one (CID 44587039) is 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2ccccc2)CC1CN1CCCC1.
What is the InChIKey of 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one?
The InChIKey is SMFLJLXMNCFDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c25-18-8-9-22-21(14-18)29(24(31)34-22)17-23(30)28-13-12-27(16-19(28)15-26-10-4-5-11-26)35(32,33)20-6-2-1-3-7-20/h1-3,6-9,14,19H,4-5,10-13,15-17H2.
What are the key properties of 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one?
3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one has a molecular weight of 519.02 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 44587039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).