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

C21H24ClN3O3S — CID 70161074

IUPACN-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(CCN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-28(25,26)23-18-5-2-15(3-6-18)8-9-24-12-17-14-27-21-7-4-16(11-22)10-19(21)20(17)13-24;/h2-7,10,17,20,23H,8-9,12-14H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyGOFOGAAPAACPTL-XLCHORMMSA-N
MW433.96 g/mol
LogP3.00
Rot. Bonds5

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

N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 70161074) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID70161074
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(CCN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-28(25,26)23-18-5-2-15(3-6-18)8-9-24-12-17-14-27-21-7-4-16(11-22)10-19(21)20(17)13-24;/h2-7,10,17,20,23H,8-9,12-14H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyGOFOGAAPAACPTL-XLCHORMMSA-N
XLogP3.00
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride (CID 70161074) is N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(CCN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1.Cl.
What is the InChIKey of N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is GOFOGAAPAACPTL-XLCHORMMSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c1-28(25,26)23-18-5-2-15(3-6-18)8-9-24-12-17-14-27-21-7-4-16(11-22)10-19(21)20(17)13-24;/h2-7,10,17,20,23H,8-9,12-14H2,1H3;1H/t17-,20+;/m1./s1.
What are the key properties of N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride?
N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 70161074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).