2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide

C23H33FN4O4S — CID 152609582

IUPAC2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CCCF)CC2)cc1C(=O)Nc1cn(C)cc1CC
InChIInChI=1S/C23H33FN4O4S/c1-4-18-16-26(3)17-21(18)25-23(29)20-15-19(7-8-22(20)32-5-2)33(30,31)28-13-11-27(12-14-28)10-6-9-24/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,25,29)
InChIKeyYZFRJEYSEWDRFP-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.90
Rot. Bonds10

About 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide

2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 152609582) has the molecular formula C23H33FN4O4S and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID152609582
Molecular FormulaC23H33FN4O4S
Molecular Weight480.61 g/mol
Exact Mass480.22
IUPAC Name2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CCCF)CC2)cc1C(=O)Nc1cn(C)cc1CC
InChIInChI=1S/C23H33FN4O4S/c1-4-18-16-26(3)17-21(18)25-23(29)20-15-19(7-8-22(20)32-5-2)33(30,31)28-13-11-27(12-14-28)10-6-9-24/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,25,29)
InChIKeyYZFRJEYSEWDRFP-UHFFFAOYSA-N
XLogP2.90
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-fluorobenzamide
CID 6492315
N'-amino-2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 87274597
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3686444
N-(2-ethoxyphenyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3585656
2-ethoxy-N'-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 58596086
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
2,4-dichloro-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26265842
2-[4-(3,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 9190138
3-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylanilino]-1-methyl-4-propylpyrrole-2-carboxamide
CID 135385209
2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
CID 173219482

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide (CID 152609582) is 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide is CCOc1ccc(S(=O)(=O)N2CCN(CCCF)CC2)cc1C(=O)Nc1cn(C)cc1CC.
What is the InChIKey of 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is YZFRJEYSEWDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O4S/c1-4-18-16-26(3)17-21(18)25-23(29)20-15-19(7-8-22(20)32-5-2)33(30,31)28-13-11-27(12-14-28)10-6-9-24/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,25,29).
What are the key properties of 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide?
2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 480.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(4-ethyl-1-methylpyrrol-3-yl)-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 152609582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).