4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide

C25H29N3O6S — CID 123449079

IUPAC4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)c2c(O)c(O)n(CCN3CCOCC3)c2-c2ccccc2)cc1
InChIInChI=1S/C25H29N3O6S/c1-26(2)35(32,33)20-10-8-19(9-11-20)23(29)21-22(18-6-4-3-5-7-18)28(25(31)24(21)30)13-12-27-14-16-34-17-15-27/h3-11,30-31H,12-17H2,1-2H3
InChIKeyBNJKSXJHFTYBIL-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.38
Rot. Bonds8

About 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 123449079) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID123449079
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)c2c(O)c(O)n(CCN3CCOCC3)c2-c2ccccc2)cc1
InChIInChI=1S/C25H29N3O6S/c1-26(2)35(32,33)20-10-8-19(9-11-20)23(29)21-22(18-6-4-3-5-7-18)28(25(31)24(21)30)13-12-27-14-16-34-17-15-27/h3-11,30-31H,12-17H2,1-2H3
InChIKeyBNJKSXJHFTYBIL-UHFFFAOYSA-N
XLogP2.38
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,4-dimethoxyphenyl)-4,5-dihydroxy-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-(4-methylphenyl)methanone
CID 123397590
N,N-dimethyl-4-(2-morpholin-4-ylethylamino)benzenesulfonamide
CID 43453904
N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899563
4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 5447591
4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 1326415
4-[(E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6086768
4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6311725
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187808
4-[(E)-[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6260246
2-[2-morpholin-4-ylethyl-(4-phenylsulfanylphenyl)sulfonylamino]acetic acid
CID 18703604
N-benzyl-N-methyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37476685
4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 18812831

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 123449079) is 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)c2c(O)c(O)n(CCN3CCOCC3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BNJKSXJHFTYBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-26(2)35(32,33)20-10-8-19(9-11-20)23(29)21-22(18-6-4-3-5-7-18)28(25(31)24(21)30)13-12-27-14-16-34-17-15-27/h3-11,30-31H,12-17H2,1-2H3.
What are the key properties of 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 499.59 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dihydroxy-1-(2-morpholin-4-ylethyl)-2-phenylpyrrole-3-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 123449079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).