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

C21H23ClN4O5S — CID 70162693

IUPACN-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@H]1CN(CCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1CO2
InChIInChI=1S/C21H22N4O5S.ClH/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;1H/t16-,20+;/m1./s1
InChIKeyUCFXKNSBVQSGTM-PXPMWPIZSA-N
MW478.96 g/mol
LogP2.66
Rot. Bonds7

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

N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 70162693) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID70162693
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC NameN-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@H]1CN(CCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1CO2
InChIInChI=1S/C21H22N4O5S.ClH/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;1H/t16-,20+;/m1./s1
InChIKeyUCFXKNSBVQSGTM-PXPMWPIZSA-N
XLogP2.66
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 52.66
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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Related Compounds

N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide
CID 17867626
N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide
CID 17774500
(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 18715679
(3aS,9bR)-2-[(3-nitrophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 18715680
4-[2-[3-(4-Nitrophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzene-1,3-dicarbonitrile
CID 22235720
N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 22622600
N-[3-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)propyl]-4-nitrobenzenesulfonamide
CID 22622601
N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]benzenesulfonamide;hydrochloride
CID 22622613
N-[4-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22622617
2-[2-(3-nitrophenyl)ethyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22622632
N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22622633
N-[3-[2-(8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl)ethyl]phenyl]methanesulfonamide
CID 22622634

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 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) is N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride is Cl.N#Cc1ccc2c(c1)[C@H]1CN(CCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1CO2.
What is the InChIKey of N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is UCFXKNSBVQSGTM-PXPMWPIZSA-N. The full InChI is InChI=1S/C21H22N4O5S.ClH/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;1H/t16-,20+;/m1./s1.
What are the key properties of N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride?
N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 478.96 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70162693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).