N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide

C22H31N3O5S — CID 164553255

IUPACN-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide
SMILESCc1ccnc2c1C1CCC(CC1)OC[C@H]1C(NS(=O)(=O)C3CC3)CCN1C(=O)CO2
InChIInChI=1S/C22H31N3O5S/c1-14-8-10-23-22-21(14)15-2-4-16(5-3-15)29-12-19-18(24-31(27,28)17-6-7-17)9-11-25(19)20(26)13-30-22/h8,10,15-19,24H,2-7,9,11-13H2,1H3/t15?,16?,18?,19-/m0/s1
InChIKeyXTVZVMDGQPGQIL-WEFHOXGESA-N
MW449.57 g/mol
LogP1.88
Rot. Bonds3

About N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide

N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide (PubChem CID 164553255) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide
PubChem CID164553255
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide
SMILESCc1ccnc2c1C1CCC(CC1)OC[C@H]1C(NS(=O)(=O)C3CC3)CCN1C(=O)CO2
InChIInChI=1S/C22H31N3O5S/c1-14-8-10-23-22-21(14)15-2-4-16(5-3-15)29-12-19-18(24-31(27,28)17-6-7-17)9-11-25(19)20(26)13-30-22/h8,10,15-19,24H,2-7,9,11-13H2,1H3/t15?,16?,18?,19-/m0/s1
InChIKeyXTVZVMDGQPGQIL-WEFHOXGESA-N
XLogP1.88
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide (CID 164553255) is N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide is Cc1ccnc2c1C1CCC(CC1)OC[C@H]1C(NS(=O)(=O)C3CC3)CCN1C(=O)CO2.
What is the InChIKey of N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide?
The InChIKey is XTVZVMDGQPGQIL-WEFHOXGESA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-14-8-10-23-22-21(14)15-2-4-16(5-3-15)29-12-19-18(24-31(27,28)17-6-7-17)9-11-25(19)20(26)13-30-22/h8,10,15-19,24H,2-7,9,11-13H2,1H3/t15?,16?,18?,19-/m0/s1.
What are the key properties of N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide?
N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide has a molecular weight of 449.57 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(15R)-3-methyl-10-oxo-8,17-dioxa-6,11-diazatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]cyclopropanesulfonamide is sourced from PubChem (CID 164553255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).