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

C26H29ClN4O5S2 — CID 59056497

IUPAC6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)CC1
InChIInChI=1S/C26H29ClN4O5S2/c1-36-22-7-3-2-6-21(22)29-11-13-30(14-12-29)24(32)17-31-10-4-5-20(26(31)33)28-38(34,35)25-15-18-8-9-19(27)16-23(18)37-25/h2-3,6-9,15-16,20,28H,4-5,10-14,17H2,1H3/t20-/m0/s1
InChIKeyBMUBSXSWEAVZSX-FQEVSTJZSA-N
MW577.13 g/mol
LogP3.18
Rot. Bonds7

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

6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 59056497) has the molecular formula C26H29ClN4O5S2 and a molecular weight of 577.13 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID59056497
Molecular FormulaC26H29ClN4O5S2
Molecular Weight577.13 g/mol
Exact Mass576.13
IUPAC Name6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)CC1
InChIInChI=1S/C26H29ClN4O5S2/c1-36-22-7-3-2-6-21(22)29-11-13-30(14-12-29)24(32)17-31-10-4-5-20(26(31)33)28-38(34,35)25-15-18-8-9-19(27)16-23(18)37-25/h2-3,6-9,15-16,20,28H,4-5,10-14,17H2,1H3/t20-/m0/s1
InChIKeyBMUBSXSWEAVZSX-FQEVSTJZSA-N
XLogP3.18
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.13
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 59056497) is 6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is COc1ccccc1N1CCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)CC1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is BMUBSXSWEAVZSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClN4O5S2/c1-36-22-7-3-2-6-21(22)29-11-13-30(14-12-29)24(32)17-31-10-4-5-20(26(31)33)28-38(34,35)25-15-18-8-9-19(27)16-23(18)37-25/h2-3,6-9,15-16,20,28H,4-5,10-14,17H2,1H3/t20-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 577.13 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).