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

C26H31Cl2N3O3S — CID 66840907

IUPACN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NS(=O)(=O)c4ccc(Cl)cc4)CC3)C[C@H]1CO2
InChIInChI=1S/C26H30ClN3O3S.ClH/c27-21-4-8-23(9-5-21)34(31,32)29-22-6-1-18(2-7-22)11-12-30-15-20-17-33-26-10-3-19(14-28)13-24(26)25(20)16-30;/h3-5,8-10,13,18,20,22,25,29H,1-2,6-7,11-12,15-17H2;1H/t18?,20-,22?,25+;/m0./s1
InChIKeyHDIKKHZIRMTRQB-AYHQRFDOSA-N
MW536.53 g/mol
LogP4.97
Rot. Bonds6

About 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

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 (PubChem CID 66840907) has the molecular formula C26H31Cl2N3O3S and a molecular weight of 536.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
PubChem CID66840907
Molecular FormulaC26H31Cl2N3O3S
Molecular Weight536.53 g/mol
Exact Mass535.15
IUPAC NameN-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NS(=O)(=O)c4ccc(Cl)cc4)CC3)C[C@H]1CO2
InChIInChI=1S/C26H30ClN3O3S.ClH/c27-21-4-8-23(9-5-21)34(31,32)29-22-6-1-18(2-7-22)11-12-30-15-20-17-33-26-10-3-19(14-28)13-24(26)25(20)16-30;/h3-5,8-10,13,18,20,22,25,29H,1-2,6-7,11-12,15-17H2;1H/t18?,20-,22?,25+;/m0./s1
InChIKeyHDIKKHZIRMTRQB-AYHQRFDOSA-N
XLogP4.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.N#Cc1ccc2c(c1)[C@@H]1CN(CCC3CCC(NS(=O)(=O)c4ccc(Cl)cc4)CC3)C[C@H]1CO2.
What is the InChIKey of 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?
The InChIKey is HDIKKHZIRMTRQB-AYHQRFDOSA-N. The full InChI is InChI=1S/C26H30ClN3O3S.ClH/c27-21-4-8-23(9-5-21)34(31,32)29-22-6-1-18(2-7-22)11-12-30-15-20-17-33-26-10-3-19(14-28)13-24(26)25(20)16-30;/h3-5,8-10,13,18,20,22,25,29H,1-2,6-7,11-12,15-17H2;1H/t18?,20-,22?,25+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 536.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66840907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).