3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one

C14H16Cl2N2O4S — CID 70342438

IUPAC3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(Cl)(Cl)C(=O)N2
InChIInChI=1S/C14H16Cl2N2O4S/c1-22-8-9-3-2-6-18(9)23(20,21)10-4-5-12-11(7-10)14(15,16)13(19)17-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyIYAIZQNPIDEZTD-VIFPVBQESA-N
MW379.27 g/mol
LogP2.07
Rot. Bonds4

About 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one

3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one (PubChem CID 70342438) has the molecular formula C14H16Cl2N2O4S and a molecular weight of 379.27 g/mol. Its IUPAC name is 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
PubChem CID70342438
Molecular FormulaC14H16Cl2N2O4S
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC Name3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(Cl)(Cl)C(=O)N2
InChIInChI=1S/C14H16Cl2N2O4S/c1-22-8-9-3-2-6-18(9)23(20,21)10-4-5-12-11(7-10)14(15,16)13(19)17-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyIYAIZQNPIDEZTD-VIFPVBQESA-N
XLogP2.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 46966853
N-[2-chloro-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 74226134
2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 98774559
8-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,3-dimethyl-2,4-dihydropyrimido[1,2-a]indol-10-one
CID 11639726
5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 18672067
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 115312431
4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide
CID 70732252
[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 70743423

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one?
The IUPAC name of 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one (CID 70342438) is 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one.
What is the SMILES notation for 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one?
The canonical SMILES for 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one is COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(Cl)(Cl)C(=O)N2.
What is the InChIKey of 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one?
The InChIKey is IYAIZQNPIDEZTD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S/c1-22-8-9-3-2-6-18(9)23(20,21)10-4-5-12-11(7-10)14(15,16)13(19)17-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one?
3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one has a molecular weight of 379.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one is sourced from PubChem (CID 70342438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).