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

C20H20BrN3O3S — CID 70075480

IUPACN-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(CCNS(=O)(=O)c3ccc(Br)cc3)C[C@H]1CO2
InChIInChI=1S/C20H20BrN3O3S/c21-16-2-4-17(5-3-16)28(25,26)23-7-8-24-11-15-13-27-20-6-1-14(10-22)9-18(20)19(15)12-24/h1-6,9,15,19,23H,7-8,11-13H2/t15-,19+/m0/s1
InChIKeyVAIXJVKWKFEWSY-HNAYVOBHSA-N
MW462.37 g/mol
LogP2.71
Rot. Bonds5

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

N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide (PubChem CID 70075480) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide
PubChem CID70075480
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC NameN-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide
SMILESN#Cc1ccc2c(c1)[C@@H]1CN(CCNS(=O)(=O)c3ccc(Br)cc3)C[C@H]1CO2
InChIInChI=1S/C20H20BrN3O3S/c21-16-2-4-17(5-3-16)28(25,26)23-7-8-24-11-15-13-27-20-6-1-14(10-22)9-18(20)19(15)12-24/h1-6,9,15,19,23H,7-8,11-13H2/t15-,19+/m0/s1
InChIKeyVAIXJVKWKFEWSY-HNAYVOBHSA-N
XLogP2.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide with MolForge

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Related Compounds

N-[3-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide
CID 70078029
N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 70162693
N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 66840907
2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22622632
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
[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamic acid
CID 66840220
N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 70162087
3-[[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]carbamoyl]benzoic acid;hydrochloride
CID 66840889
2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622640
2-[[4-[2-(4-methoxyphenyl)ethyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622684
(3aS,9bR)-2-[2-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]cyclohexyl]ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 86650174
(3aS,9bR)-2-[[4-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 70161592

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide (CID 70075480) is N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide is N#Cc1ccc2c(c1)[C@@H]1CN(CCNS(=O)(=O)c3ccc(Br)cc3)C[C@H]1CO2.
What is the InChIKey of N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide?
The InChIKey is VAIXJVKWKFEWSY-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c21-16-2-4-17(5-3-16)28(25,26)23-7-8-24-11-15-13-27-20-6-1-14(10-22)9-18(20)19(15)12-24/h1-6,9,15,19,23H,7-8,11-13H2/t15-,19+/m0/s1.
What are the key properties of N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide?
N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide has a molecular weight of 462.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 70075480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).