N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide

C21H21ClN2O7S — CID 24684145

IUPACN-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
SMILESCOc1cc(Cl)c(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C21H21ClN2O7S/c1-30-17-10-14(22)15(11-18(17)31-2)23-19(25)16(8-9-32(3,28)29)24-20(26)12-6-4-5-7-13(12)21(24)27/h4-7,10-11,16H,8-9H2,1-3H3,(H,23,25)
InChIKeyOOESEKFCGSIWLU-UHFFFAOYSA-N
MW480.93 g/mol
LogP2.40
Rot. Bonds8

About N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide

N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide (PubChem CID 24684145) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
PubChem CID24684145
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC NameN-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
SMILESCOc1cc(Cl)c(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C21H21ClN2O7S/c1-30-17-10-14(22)15(11-18(17)31-2)23-19(25)16(8-9-32(3,28)29)24-20(26)12-6-4-5-7-13(12)21(24)27/h4-7,10-11,16H,8-9H2,1-3H3,(H,23,25)
InChIKeyOOESEKFCGSIWLU-UHFFFAOYSA-N
XLogP2.40
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2791524
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24556647
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
CID 19228297
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7788336

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
The IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide (CID 24684145) is N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide is COc1cc(Cl)c(NC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
The InChIKey is OOESEKFCGSIWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-30-17-10-14(22)15(11-18(17)31-2)23-19(25)16(8-9-32(3,28)29)24-20(26)12-6-4-5-7-13(12)21(24)27/h4-7,10-11,16H,8-9H2,1-3H3,(H,23,25).
What are the key properties of N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide?
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide has a molecular weight of 480.93 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 24684145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).