6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

C25H34ClN5O5S2 — CID 59056311

IUPAC6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C25H34ClN5O5S2/c26-20-4-3-19-16-24(37-22(19)17-20)38(34,35)27-21-2-1-5-31(25(21)33)18-23(32)30-10-8-28(9-11-30)6-7-29-12-14-36-15-13-29/h3-4,16-17,21,27H,1-2,5-15,18H2/t21-/m0/s1
InChIKeySLTHCKICXXDLAL-NRFANRHFSA-N
MW584.16 g/mol
LogP1.30
Rot. Bonds8

About 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 59056311) has the molecular formula C25H34ClN5O5S2 and a molecular weight of 584.16 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID59056311
Molecular FormulaC25H34ClN5O5S2
Molecular Weight584.16 g/mol
Exact Mass583.17
IUPAC Name6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCN(CCN2CCOCC2)CC1
InChIInChI=1S/C25H34ClN5O5S2/c26-20-4-3-19-16-24(37-22(19)17-20)38(34,35)27-21-2-1-5-31(25(21)33)18-23(32)30-10-8-28(9-11-30)6-7-29-12-14-36-15-13-29/h3-4,16-17,21,27H,1-2,5-15,18H2/t21-/m0/s1
InChIKeySLTHCKICXXDLAL-NRFANRHFSA-N
XLogP1.30
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.16
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 59056311) is 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCN(CCN2CCOCC2)CC1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is SLTHCKICXXDLAL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34ClN5O5S2/c26-20-4-3-19-16-24(37-22(19)17-20)38(34,35)27-21-2-1-5-31(25(21)33)18-23(32)30-10-8-28(9-11-30)6-7-29-12-14-36-15-13-29/h3-4,16-17,21,27H,1-2,5-15,18H2/t21-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 584.16 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).