(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide

C18H18Cl2N2O3S — CID 121269701

IUPAC(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cccc2c1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C18H18Cl2N2O3S/c1-11-12-5-3-8-17(26(24,25)21-2)14(12)10-22(11)18(23)9-13-15(19)6-4-7-16(13)20/h3-8,11,21H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMRFPXFKXELINFR-NSHDSACASA-N
MW413.33 g/mol
LogP3.55
Rot. Bonds4

About (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide (PubChem CID 121269701) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide.

Molecular Properties

Compound Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide
PubChem CID121269701
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide
SMILESCNS(=O)(=O)c1cccc2c1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C18H18Cl2N2O3S/c1-11-12-5-3-8-17(26(24,25)21-2)14(12)10-22(11)18(23)9-13-15(19)6-4-7-16(13)20/h3-8,11,21H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMRFPXFKXELINFR-NSHDSACASA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide
CID 121269689
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide
CID 132016554
2-(2,6-dichlorophenyl)-1-[(1S)-5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 132016557
2-[(2,6-Dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 916395
N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-2-methylpropanamide
CID 176157494
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 16391259
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 25387798
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 25387799
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 39106400
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 39106406
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40042654
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40042655

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide?
The IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide (CID 121269701) is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide.
What is the SMILES notation for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide?
The canonical SMILES for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide is CNS(=O)(=O)c1cccc2c1CN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.
What is the InChIKey of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide?
The InChIKey is MRFPXFKXELINFR-NSHDSACASA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-11-12-5-3-8-17(26(24,25)21-2)14(12)10-22(11)18(23)9-13-15(19)6-4-7-16(13)20/h3-8,11,21H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide?
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide has a molecular weight of 413.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide is sourced from PubChem (CID 121269701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).