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

C21H22N4O5S — CID 22622601

IUPACN-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide
SMILESN#Cc1ccc2c(c1)C1CN(CCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC1CO2
InChIInChI=1S/C21H22N4O5S/c22-11-15-2-7-21-19(10-15)20-13-24(12-16(20)14-30-21)9-1-8-23-31(28,29)18-5-3-17(4-6-18)25(26)27/h2-7,10,16,20,23H,1,8-9,12-14H2
InChIKeyAAAPFJRWCOJDFS-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.24
Rot. Bonds7

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

N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide (PubChem CID 22622601) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide
PubChem CID22622601
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide
SMILESN#Cc1ccc2c(c1)C1CN(CCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC1CO2
InChIInChI=1S/C21H22N4O5S/c22-11-15-2-7-21-19(10-15)20-13-24(12-16(20)14-30-21)9-1-8-23-31(28,29)18-5-3-17(4-6-18)25(26)27/h2-7,10,16,20,23H,1,8-9,12-14H2
InChIKeyAAAPFJRWCOJDFS-UHFFFAOYSA-N
XLogP2.24
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide (CID 22622601) is N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide is N#Cc1ccc2c(c1)C1CN(CCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC1CO2.
What is the InChIKey of N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is AAAPFJRWCOJDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c22-11-15-2-7-21-19(10-15)20-13-24(12-16(20)14-30-21)9-1-8-23-31(28,29)18-5-3-17(4-6-18)25(26)27/h2-7,10,16,20,23H,1,8-9,12-14H2.
What are the key properties of N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide?
N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 22622601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).