3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H25F3N4O3S — CID 87197391

IUPAC3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)c2cccc(S(N)(=O)=O)c2C(F)(F)F)CC1
InChIInChI=1S/C22H25F3N4O3S/c1-15-7-11-29(12-8-15)21(30)18(9-13-28-10-3-4-16(28)14-26)17-5-2-6-19(33(27,31)32)20(17)22(23,24)25/h2-6,10,15,18H,7-9,11-13H2,1H3,(H2,27,31,32)
InChIKeyMKXKKXPBHCFBCJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.46
Rot. Bonds6

About 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 87197391) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID87197391
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)c2cccc(S(N)(=O)=O)c2C(F)(F)F)CC1
InChIInChI=1S/C22H25F3N4O3S/c1-15-7-11-29(12-8-15)21(30)18(9-13-28-10-3-4-16(28)14-26)17-5-2-6-19(33(27,31)32)20(17)22(23,24)25/h2-6,10,15,18H,7-9,11-13H2,1H3,(H2,27,31,32)
InChIKeyMKXKKXPBHCFBCJ-UHFFFAOYSA-N
XLogP3.46
TPSA109.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 58509357
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
1-[4-(4-methylpiperidin-1-yl)-4-oxo-3-(4-sulfanylindol-1-yl)butyl]pyrrole-2-carbonitrile
CID 66884791
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
tert-butyl 7-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]indole-1-carboxylate
CID 66898196
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594
N-[3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]phenyl]acetamide
CID 58509086
N-[4-(2-cyanopyrrol-1-yl)-1-(4-fluoropiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509283
4-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfamoyl]-1H-indole-7-carboxylic acid
CID 58509054
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2,3-dihydro-1-benzothiophene-3-sulfonamide
CID 70963645

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 87197391) is 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)c2cccc(S(N)(=O)=O)c2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MKXKKXPBHCFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-15-7-11-29(12-8-15)21(30)18(9-13-28-10-3-4-16(28)14-26)17-5-2-6-19(33(27,31)32)20(17)22(23,24)25/h2-6,10,15,18H,7-9,11-13H2,1H3,(H2,27,31,32).
What are the key properties of 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 482.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87197391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).