[1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide

C23H23F2NO5S2 — CID 18189108

IUPAC[1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOCCCc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)s1
InChIInChI=1S/C23H23F2NO5S2/c1-29-11-3-4-15-8-10-20(32-15)22-17-12-14(13-33(26,27)28)7-9-16(17)21-18(30-22)5-2-6-19(21)31-23(24)25/h2,5-10,12,22-23H,3-4,11,13H2,1H3,(H2,26,27,28)
InChIKeyAVZNDDCJAXALSH-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.87
Rot. Bonds9

About [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189108) has the molecular formula C23H23F2NO5S2 and a molecular weight of 495.57 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189108
Molecular FormulaC23H23F2NO5S2
Molecular Weight495.57 g/mol
Exact Mass495.10
IUPAC Name[1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOCCCc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)s1
InChIInChI=1S/C23H23F2NO5S2/c1-29-11-3-4-15-8-10-20(32-15)22-17-12-14(13-33(26,27)28)7-9-16(17)21-18(30-22)5-2-6-19(21)31-23(24)25/h2,5-10,12,22-23H,3-4,11,13H2,1H3,(H2,26,27,28)
InChIKeyAVZNDDCJAXALSH-UHFFFAOYSA-N
XLogP4.87
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189108) is [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide is COCCCc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)s1.
What is the InChIKey of [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is AVZNDDCJAXALSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO5S2/c1-29-11-3-4-15-8-10-20(32-15)22-17-12-14(13-33(26,27)28)7-9-16(17)21-18(30-22)5-2-6-19(21)31-23(24)25/h2,5-10,12,22-23H,3-4,11,13H2,1H3,(H2,26,27,28).
What are the key properties of [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 495.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-[5-(3-methoxypropyl)thiophen-2-yl]-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).