6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

C13H16ClN3O3S — CID 104976462

IUPAC6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)CCN1
InChIInChI=1S/C13H16ClN3O3S/c1-8-7-17(3-2-15-8)21(19,20)12-4-9-5-13(18)16-11(9)6-10(12)14/h4,6,8,15H,2-3,5,7H2,1H3,(H,16,18)/t8-/m0/s1
InChIKeyNMXBXVGAXBIJBM-QMMMGPOBSA-N
MW329.81 g/mol
LogP0.82
Rot. Bonds2

About 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one (PubChem CID 104976462) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
PubChem CID104976462
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)CCN1
InChIInChI=1S/C13H16ClN3O3S/c1-8-7-17(3-2-15-8)21(19,20)12-4-9-5-13(18)16-11(9)6-10(12)14/h4,6,8,15H,2-3,5,7H2,1H3,(H,16,18)/t8-/m0/s1
InChIKeyNMXBXVGAXBIJBM-QMMMGPOBSA-N
XLogP0.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one (CID 104976462) is 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one is C[C@H]1CN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)CCN1.
What is the InChIKey of 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
The InChIKey is NMXBXVGAXBIJBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-8-7-17(3-2-15-8)21(19,20)12-4-9-5-13(18)16-11(9)6-10(12)14/h4,6,8,15H,2-3,5,7H2,1H3,(H,16,18)/t8-/m0/s1.
What are the key properties of 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one?
6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one has a molecular weight of 329.81 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 104976462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).