N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide

C27H25ClN2O5S — CID 19219040

IUPACN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H25ClN2O5S/c1-2-3-6-19-9-13-21(14-10-19)30(36(34,35)22-15-11-20(28)12-16-22)25(31)17-18-29-26(32)23-7-4-5-8-24(23)27(29)33/h4-5,7-16H,2-3,6,17-18H2,1H3
InChIKeyGEFBLCKISMPYPQ-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.09
Rot. Bonds9

About N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide

N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19219040) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19219040
Molecular FormulaC27H25ClN2O5S
Molecular Weight525.03 g/mol
Exact Mass524.12
IUPAC NameN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H25ClN2O5S/c1-2-3-6-19-9-13-21(14-10-19)30(36(34,35)22-15-11-20(28)12-16-22)25(31)17-18-29-26(32)23-7-4-5-8-24(23)27(29)33/h4-5,7-16H,2-3,6,17-18H2,1H3
InChIKeyGEFBLCKISMPYPQ-UHFFFAOYSA-N
XLogP5.09
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
CID 19219107
N-(4-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 19219016
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-(4-chlorophenyl)sulfonyl-6-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)hexanamide
CID 19219104
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(4-chlorophenyl)sulfonyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
CID 1180349
N-(4-butylphenyl)-2-chloro-N-(4-methylphenyl)sulfonylbenzamide
CID 19210695
2-(2-tert-butylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
CID 19217762
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-phenoxybutanamide
CID 19218615
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212567

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19219040) is N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide is CCCCc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is GEFBLCKISMPYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-2-3-6-19-9-13-21(14-10-19)30(36(34,35)22-15-11-20(28)12-16-22)25(31)17-18-29-26(32)23-7-4-5-8-24(23)27(29)33/h4-5,7-16H,2-3,6,17-18H2,1H3.
What are the key properties of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 525.03 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19219040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).