2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide

C24H22Cl2N4O3S — CID 58509406

IUPAC2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H22Cl2N4O3S/c25-20-8-3-9-21(26)23(20)34(32,33)28-22(11-14-29-12-4-7-19(29)15-27)24(31)30-13-10-17-5-1-2-6-18(17)16-30/h1-9,12,22,28H,10-11,13-14,16H2
InChIKeyPRWVCCBYCSQYJO-UHFFFAOYSA-N
MW517.44 g/mol
LogP3.99
Rot. Bonds7

About 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide

2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 58509406) has the molecular formula C24H22Cl2N4O3S and a molecular weight of 517.44 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID58509406
Molecular FormulaC24H22Cl2N4O3S
Molecular Weight517.44 g/mol
Exact Mass516.08
IUPAC Name2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H22Cl2N4O3S/c25-20-8-3-9-21(26)23(20)34(32,33)28-22(11-14-29-12-4-7-19(29)15-27)24(31)30-13-10-17-5-1-2-6-18(17)16-30/h1-9,12,22,28H,10-11,13-14,16H2
InChIKeyPRWVCCBYCSQYJO-UHFFFAOYSA-N
XLogP3.99
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide
CID 58508980
2-[4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonic acid
CID 58509352
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide
CID 58509360
N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane
CID 69044861
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide
CID 143898255
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126
N-benzyl-4-(2-cyanopyrrol-1-yl)-N-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanamide
CID 58509064
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
6-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 58509346

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 58509406) is 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is PRWVCCBYCSQYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S/c25-20-8-3-9-21(26)23(20)34(32,33)28-22(11-14-29-12-4-7-19(29)15-27)24(31)30-13-10-17-5-1-2-6-18(17)16-30/h1-9,12,22,28H,10-11,13-14,16H2.
What are the key properties of 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide?
2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 517.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).