N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide

C24H27ClN2O5S — CID 22695933

IUPACN-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide
SMILESCOCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C24H27ClN2O5S/c1-16-17(2)27(12-7-13-31-3)23(26-24(28)18-8-5-10-20(14-18)32-4)22(16)33(29,30)21-11-6-9-19(25)15-21/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,26,28)
InChIKeyOSBMKLCAMHLUQR-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.89
Rot. Bonds9

About N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide

N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide (PubChem CID 22695933) has the molecular formula C24H27ClN2O5S and a molecular weight of 491.01 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide
PubChem CID22695933
Molecular FormulaC24H27ClN2O5S
Molecular Weight491.01 g/mol
Exact Mass490.13
IUPAC NameN-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide
SMILESCOCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)c1cccc(OC)c1
InChIInChI=1S/C24H27ClN2O5S/c1-16-17(2)27(12-7-13-31-3)23(26-24(28)18-8-5-10-20(14-18)32-4)22(16)33(29,30)21-11-6-9-19(25)15-21/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,26,28)
InChIKeyOSBMKLCAMHLUQR-UHFFFAOYSA-N
XLogP4.89
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide (CID 22695933) is N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide is COCCCn1c(C)c(C)c(S(=O)(=O)c2cccc(Cl)c2)c1NC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide?
The InChIKey is OSBMKLCAMHLUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c1-16-17(2)27(12-7-13-31-3)23(26-24(28)18-8-5-10-20(14-18)32-4)22(16)33(29,30)21-11-6-9-19(25)15-21/h5-6,8-11,14-15H,7,12-13H2,1-4H3,(H,26,28).
What are the key properties of N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide?
N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide has a molecular weight of 491.01 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 22695933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).