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

C21H23N3O3S — CID 22622634

IUPACN-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCN2CC3COc4ccc(C#N)cc4C3C2)c1
InChIInChI=1S/C21H23N3O3S/c1-28(25,26)23-18-4-2-3-15(9-18)7-8-24-12-17-14-27-21-6-5-16(11-22)10-19(21)20(17)13-24/h2-6,9-10,17,20,23H,7-8,12-14H2,1H3
InChIKeyPZUFBWMSKTXAMH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.58
Rot. Bonds5

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

N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide (PubChem CID 22622634) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide
PubChem CID22622634
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCN2CC3COc4ccc(C#N)cc4C3C2)c1
InChIInChI=1S/C21H23N3O3S/c1-28(25,26)23-18-4-2-3-15(9-18)7-8-24-12-17-14-27-21-6-5-16(11-22)10-19(21)20(17)13-24/h2-6,9-10,17,20,23H,7-8,12-14H2,1H3
InChIKeyPZUFBWMSKTXAMH-UHFFFAOYSA-N
XLogP2.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide (CID 22622634) is N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CCN2CC3COc4ccc(C#N)cc4C3C2)c1.
What is the InChIKey of N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide?
The InChIKey is PZUFBWMSKTXAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-28(25,26)23-18-4-2-3-15(9-18)7-8-24-12-17-14-27-21-6-5-16(11-22)10-19(21)20(17)13-24/h2-6,9-10,17,20,23H,7-8,12-14H2,1H3.
What are the key properties of N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide?
N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22622634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).