5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide

C17H16ClN3O6S — CID 151012663

IUPAC5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)OC[C@H]1CO2
InChIInChI=1S/C17H16ClN3O6S/c1-25-14-3-2-11(18)5-15(14)28(23,24)20-12-4-10-7-21-13(9-27-17(21)22)8-26-16(10)19-6-12/h2-6,13,20H,7-9H2,1H3/t13-/m1/s1
InChIKeyLWKRYGWZYKCNCQ-CYBMUJFWSA-N
MW425.85 g/mol
LogP2.26
Rot. Bonds4

About 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide

5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide (PubChem CID 151012663) has the molecular formula C17H16ClN3O6S and a molecular weight of 425.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide
PubChem CID151012663
Molecular FormulaC17H16ClN3O6S
Molecular Weight425.85 g/mol
Exact Mass425.04
IUPAC Name5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)OC[C@H]1CO2
InChIInChI=1S/C17H16ClN3O6S/c1-25-14-3-2-11(18)5-15(14)28(23,24)20-12-4-10-7-21-13(9-27-17(21)22)8-26-16(10)19-6-12/h2-6,13,20H,7-9H2,1H3/t13-/m1/s1
InChIKeyLWKRYGWZYKCNCQ-CYBMUJFWSA-N
XLogP2.26
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide (CID 151012663) is 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)CN1C(=O)OC[C@H]1CO2.
What is the InChIKey of 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide?
The InChIKey is LWKRYGWZYKCNCQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16ClN3O6S/c1-25-14-3-2-11(18)5-15(14)28(23,24)20-12-4-10-7-21-13(9-27-17(21)22)8-26-16(10)19-6-12/h2-6,13,20H,7-9H2,1H3/t13-/m1/s1.
What are the key properties of 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide?
5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide has a molecular weight of 425.85 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(7R)-4-oxo-5,9-dioxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]benzenesulfonamide is sourced from PubChem (CID 151012663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).