N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide

C22H30F2N2O5S — CID 167117671

IUPACN-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OCC12
InChIInChI=1S/C22H30F2N2O5S/c1-13(2)32(28,29)25-19-7-8-26-20(19)11-30-16-5-3-14(4-6-16)17-9-15(23)10-18(24)22(17)31-12-21(26)27/h9-10,13-14,16,19-20,25H,3-8,11-12H2,1-2H3/t14?,16?,19-,20?/m0/s1
InChIKeySHBPVZPLKURGKA-NZYSRIBPSA-N
MW472.55 g/mol
LogP2.70
Rot. Bonds3

About N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide

N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide (PubChem CID 167117671) has the molecular formula C22H30F2N2O5S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide
PubChem CID167117671
Molecular FormulaC22H30F2N2O5S
Molecular Weight472.55 g/mol
Exact Mass472.18
IUPAC NameN-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OCC12
InChIInChI=1S/C22H30F2N2O5S/c1-13(2)32(28,29)25-19-7-8-26-20(19)11-30-16-5-3-14(4-6-16)17-9-15(23)10-18(24)22(17)31-12-21(26)27/h9-10,13-14,16,19-20,25H,3-8,11-12H2,1-2H3/t14?,16?,19-,20?/m0/s1
InChIKeySHBPVZPLKURGKA-NZYSRIBPSA-N
XLogP2.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide?
The IUPAC name of N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide (CID 167117671) is N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OCC12.
What is the InChIKey of N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide?
The InChIKey is SHBPVZPLKURGKA-NZYSRIBPSA-N. The full InChI is InChI=1S/C22H30F2N2O5S/c1-13(2)32(28,29)25-19-7-8-26-20(19)11-30-16-5-3-14(4-6-16)17-9-15(23)10-18(24)22(17)31-12-21(26)27/h9-10,13-14,16,19-20,25H,3-8,11-12H2,1-2H3/t14?,16?,19-,20?/m0/s1.
What are the key properties of N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide?
N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide has a molecular weight of 472.55 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14S)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]propane-2-sulfonamide is sourced from PubChem (CID 167117671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).