N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride

C26H26ClN3O3S — CID 22622613

IUPACN-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)C1CN(CCc3ccc(NS(=O)(=O)c4ccccc4)cc3)CC1CO2
InChIInChI=1S/C26H25N3O3S.ClH/c27-15-20-8-11-26-24(14-20)25-17-29(16-21(25)18-32-26)13-12-19-6-9-22(10-7-19)28-33(30,31)23-4-2-1-3-5-23;/h1-11,14,21,25,28H,12-13,16-18H2;1H
InChIKeyNNPTXWKEILYRKL-UHFFFAOYSA-N
MW496.03 g/mol
LogP4.43
Rot. Bonds6

About N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride

N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride (PubChem CID 22622613) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride
PubChem CID22622613
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC NameN-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)C1CN(CCc3ccc(NS(=O)(=O)c4ccccc4)cc3)CC1CO2
InChIInChI=1S/C26H25N3O3S.ClH/c27-15-20-8-11-26-24(14-20)25-17-29(16-21(25)18-32-26)13-12-19-6-9-22(10-7-19)28-33(30,31)23-4-2-1-3-5-23;/h1-11,14,21,25,28H,12-13,16-18H2;1H
InChIKeyNNPTXWKEILYRKL-UHFFFAOYSA-N
XLogP4.43
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride (CID 22622613) is N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride is Cl.N#Cc1ccc2c(c1)C1CN(CCc3ccc(NS(=O)(=O)c4ccccc4)cc3)CC1CO2.
What is the InChIKey of N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is NNPTXWKEILYRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S.ClH/c27-15-20-8-11-26-24(14-20)25-17-29(16-21(25)18-32-26)13-12-19-6-9-22(10-7-19)28-33(30,31)23-4-2-1-3-5-23;/h1-11,14,21,25,28H,12-13,16-18H2;1H.
What are the key properties of N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride?
N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 496.03 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 22622613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).