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

C25H25ClN4O3S — CID 58508980

IUPAC2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H25ClN4O3S/c1-18-6-4-10-22(26)24(18)34(32,33)28-23(12-15-29-13-5-9-21(29)16-27)25(31)30-14-11-19-7-2-3-8-20(19)17-30/h2-10,13,23,28H,11-12,14-15,17H2,1H3
InChIKeySQCZKWIOODEECG-UHFFFAOYSA-N
MW497.02 g/mol
LogP3.64
Rot. Bonds7

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

2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide (PubChem CID 58508980) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide
PubChem CID58508980
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide
SMILESCc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H25ClN4O3S/c1-18-6-4-10-22(26)24(18)34(32,33)28-23(12-15-29-13-5-9-21(29)16-27)25(31)30-14-11-19-7-2-3-8-20(19)17-30/h2-10,13,23,28H,11-12,14-15,17H2,1H3
InChIKeySQCZKWIOODEECG-UHFFFAOYSA-N
XLogP3.64
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide (CID 58508980) is 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide?
The InChIKey is SQCZKWIOODEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-18-6-4-10-22(26)24(18)34(32,33)28-23(12-15-29-13-5-9-21(29)16-27)25(31)30-14-11-19-7-2-3-8-20(19)17-30/h2-10,13,23,28H,11-12,14-15,17H2,1H3.
What are the key properties of 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide?
2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide has a molecular weight of 497.02 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 58508980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).