5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide

C19H22BrNO4S — CID 100584043

IUPAC5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21
InChIInChI=1S/C19H22BrNO4S/c1-12-5-7-14-15(11-19(2,3)25-17(14)9-12)21-26(22,23)18-10-13(20)6-8-16(18)24-4/h5-10,15,21H,11H2,1-4H3/t15-/m1/s1
InChIKeyIOJPEWROUOWHFA-OAHLLOKOSA-N
MW440.36 g/mol
LogP4.35
Rot. Bonds4

About 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide

5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide (PubChem CID 100584043) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide
PubChem CID100584043
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Name5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21
InChIInChI=1S/C19H22BrNO4S/c1-12-5-7-14-15(11-19(2,3)25-17(14)9-12)21-26(22,23)18-10-13(20)6-8-16(18)24-4/h5-10,15,21H,11H2,1-4H3/t15-/m1/s1
InChIKeyIOJPEWROUOWHFA-OAHLLOKOSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide (CID 100584043) is 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21.
What is the InChIKey of 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide?
The InChIKey is IOJPEWROUOWHFA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-12-5-7-14-15(11-19(2,3)25-17(14)9-12)21-26(22,23)18-10-13(20)6-8-16(18)24-4/h5-10,15,21H,11H2,1-4H3/t15-/m1/s1.
What are the key properties of 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide?
5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide has a molecular weight of 440.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide is sourced from PubChem (CID 100584043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).