(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide

C18H18ClNO4S — CID 18504040

IUPAC(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
SMILESC=CCC1Oc2cc(Cl)cc(OC)c2-c2ccc(CS(N)(=O)=O)cc21
InChIInChI=1S/C18H18ClNO4S/c1-3-4-15-14-7-11(10-25(20,21)22)5-6-13(14)18-16(23-2)8-12(19)9-17(18)24-15/h3,5-9,15H,1,4,10H2,2H3,(H2,20,21,22)
InChIKeyKSNBYKLLNFYGBP-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.81
Rot. Bonds5

About (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide

(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide (PubChem CID 18504040) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide.

Molecular Properties

Compound Name(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
PubChem CID18504040
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
SMILESC=CCC1Oc2cc(Cl)cc(OC)c2-c2ccc(CS(N)(=O)=O)cc21
InChIInChI=1S/C18H18ClNO4S/c1-3-4-15-14-7-11(10-25(20,21)22)5-6-13(14)18-16(23-2)8-12(19)9-17(18)24-15/h3,5-9,15H,1,4,10H2,2H3,(H2,20,21,22)
InChIKeyKSNBYKLLNFYGBP-UHFFFAOYSA-N
XLogP3.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The IUPAC name of (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide (CID 18504040) is (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide.
What is the SMILES notation for (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The canonical SMILES for (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide is C=CCC1Oc2cc(Cl)cc(OC)c2-c2ccc(CS(N)(=O)=O)cc21.
What is the InChIKey of (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The InChIKey is KSNBYKLLNFYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-3-4-15-14-7-11(10-25(20,21)22)5-6-13(14)18-16(23-2)8-12(19)9-17(18)24-15/h3,5-9,15H,1,4,10H2,2H3,(H2,20,21,22).
What are the key properties of (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide has a molecular weight of 379.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide is sourced from PubChem (CID 18504040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).