[6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C21H18ClNO4S — CID 18189291

IUPAC[6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(Cl)c1)Oc1cccc(CO)c1-2
InChIInChI=1S/C21H18ClNO4S/c22-16-5-1-3-14(10-16)21-18-9-13(12-28(23,25)26)7-8-17(18)20-15(11-24)4-2-6-19(20)27-21/h1-10,21,24H,11-12H2,(H2,23,25,26)
InChIKeyHPDFYJNJVLDACQ-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.77
Rot. Bonds4

About [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189291) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189291
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name[6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(Cl)c1)Oc1cccc(CO)c1-2
InChIInChI=1S/C21H18ClNO4S/c22-16-5-1-3-14(10-16)21-18-9-13(12-28(23,25)26)7-8-17(18)20-15(11-24)4-2-6-19(20)27-21/h1-10,21,24H,11-12H2,(H2,23,25,26)
InChIKeyHPDFYJNJVLDACQ-UHFFFAOYSA-N
XLogP3.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189291) is [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(c1cccc(Cl)c1)Oc1cccc(CO)c1-2.
What is the InChIKey of [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is HPDFYJNJVLDACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c22-16-5-1-3-14(10-16)21-18-9-13(12-28(23,25)26)7-8-17(18)20-15(11-24)4-2-6-19(20)27-21/h1-10,21,24H,11-12H2,(H2,23,25,26).
What are the key properties of [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 415.90 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).