N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide

C26H26N2O4S — CID 10276481

IUPACN-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(CCCCC#N)c1)O2
InChIInChI=1S/C26H26N2O4S/c1-31-23-11-7-12-24-25(23)21-14-13-20(28-33(2,29)30)17-22(21)26(32-24)19-10-6-9-18(16-19)8-4-3-5-15-27/h6-7,9-14,16-17,26,28H,3-5,8H2,1-2H3
InChIKeyMUPCYKYFWJQFOP-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.45
Rot. Bonds8

About N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide

N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 10276481) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID10276481
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(CCCCC#N)c1)O2
InChIInChI=1S/C26H26N2O4S/c1-31-23-11-7-12-24-25(23)21-14-13-20(28-33(2,29)30)17-22(21)26(32-24)19-10-6-9-18(16-19)8-4-3-5-15-27/h6-7,9-14,16-17,26,28H,3-5,8H2,1-2H3
InChIKeyMUPCYKYFWJQFOP-UHFFFAOYSA-N
XLogP5.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-[3-(3-cyanopropyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 10182279
N-[6-(3-cyanophenyl)-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 10158247
6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate
CID 18188538
N-[1-methoxy-6-[3-[methyl(methylsulfonyl)amino]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 10141103
N-[1-methoxy-6-[3-[methyl(prop-2-enyl)amino]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 10138813
N-(1-methoxy-6-pyridin-2-yl-6H-benzo[c]chromen-8-yl)methanesulfonamide
CID 10177943
N-(1-methoxy-6-phenyl-6H-benzo[c]chromen-8-yl)benzenesulfonamide
CID 10297219
N-[6-(5-chlorothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 10202414
ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate
CID 70166966
ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate
CID 18188935
N-[6-(3-chlorophenyl)-1-[ethyl(methyl)amino]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 10275194
ethyl 5-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylpentanoate
CID 18503961

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 10276481) is N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(CCCCC#N)c1)O2.
What is the InChIKey of N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is MUPCYKYFWJQFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-31-23-11-7-12-24-25(23)21-14-13-20(28-33(2,29)30)17-22(21)26(32-24)19-10-6-9-18(16-19)8-4-3-5-15-27/h6-7,9-14,16-17,26,28H,3-5,8H2,1-2H3.
What are the key properties of N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 462.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-cyanobutyl)phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 10276481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).