1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile

C21H25BrN4OS — CID 143877594

IUPAC1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NSc2ccccc2Br)CC1
InChIInChI=1S/C21H25BrN4OS/c1-16-8-12-26(13-9-16)21(27)19(10-14-25-11-4-5-17(25)15-23)24-28-20-7-3-2-6-18(20)22/h2-7,11,16,19,24H,8-10,12-14H2,1H3
InChIKeyYPMYTFQAEAHSJO-UHFFFAOYSA-N
MW461.43 g/mol
LogP4.44
Rot. Bonds7

About 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile

1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 143877594) has the molecular formula C21H25BrN4OS and a molecular weight of 461.43 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
PubChem CID143877594
Molecular FormulaC21H25BrN4OS
Molecular Weight461.43 g/mol
Exact Mass460.09
IUPAC Name1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NSc2ccccc2Br)CC1
InChIInChI=1S/C21H25BrN4OS/c1-16-8-12-26(13-9-16)21(27)19(10-14-25-11-4-5-17(25)15-23)24-28-20-7-3-2-6-18(20)22/h2-7,11,16,19,24H,8-10,12-14H2,1H3
InChIKeyYPMYTFQAEAHSJO-UHFFFAOYSA-N
XLogP4.44
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509273
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 44252176
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide
CID 58509075
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
CID 58509085
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 58509114
N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
CID 58509317
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide
CID 58509325
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 58509382
N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide
CID 58509427
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide
CID 66988767
N-[1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide
CID 66988768
N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
CID 123780321

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile (CID 143877594) is 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile is CC1CCN(C(=O)C(CCn2cccc2C#N)NSc2ccccc2Br)CC1.
What is the InChIKey of 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is YPMYTFQAEAHSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4OS/c1-16-8-12-26(13-9-16)21(27)19(10-14-25-11-4-5-17(25)15-23)24-28-20-7-3-2-6-18(20)22/h2-7,11,16,19,24H,8-10,12-14H2,1H3.
What are the key properties of 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 461.43 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).