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

C19H21NO5S2 — CID 18189437

IUPAC(1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
SMILESC=CCC1Oc2cccc(S(=O)(=O)CC)c2-c2ccc(CS(N)(=O)=O)cc21
InChIInChI=1S/C19H21NO5S2/c1-3-6-16-15-11-13(12-27(20,23)24)9-10-14(15)19-17(25-16)7-5-8-18(19)26(21,22)4-2/h3,5,7-11,16H,1,4,6,12H2,2H3,(H2,20,23,24)
InChIKeyGUNWBYRVJKDJIA-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.95
Rot. Bonds6

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

(1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide (PubChem CID 18189437) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide.

Molecular Properties

Compound Name(1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
PubChem CID18189437
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name(1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
SMILESC=CCC1Oc2cccc(S(=O)(=O)CC)c2-c2ccc(CS(N)(=O)=O)cc21
InChIInChI=1S/C19H21NO5S2/c1-3-6-16-15-11-13(12-27(20,23)24)9-10-14(15)19-17(25-16)7-5-8-18(19)26(21,22)4-2/h3,5,7-11,16H,1,4,6,12H2,2H3,(H2,20,23,24)
InChIKeyGUNWBYRVJKDJIA-UHFFFAOYSA-N
XLogP2.95
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The IUPAC name of (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide (CID 18189437) is (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide.
What is the SMILES notation for (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The canonical SMILES for (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide is C=CCC1Oc2cccc(S(=O)(=O)CC)c2-c2ccc(CS(N)(=O)=O)cc21.
What is the InChIKey of (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The InChIKey is GUNWBYRVJKDJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-3-6-16-15-11-13(12-27(20,23)24)9-10-14(15)19-17(25-16)7-5-8-18(19)26(21,22)4-2/h3,5,7-11,16H,1,4,6,12H2,2H3,(H2,20,23,24).
What are the key properties of (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
(1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide is sourced from PubChem (CID 18189437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).