N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide

C18H28F3N3O6S — CID 171598166

IUPACN-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN2C(=O)COC(=O)N(CC(F)(F)F)C3CCC(CC3)OCC12
InChIInChI=1S/C18H28F3N3O6S/c1-31(27,28)22-14-3-2-8-23-15(14)9-29-13-6-4-12(5-7-13)24(11-18(19,20)21)17(26)30-10-16(23)25/h12-15,22H,2-11H2,1H3/t12?,13?,14-,15?/m0/s1
InChIKeyMQOKMUDDKZCDSF-YFXXHVASSA-N
MW471.50 g/mol
LogP1.24
Rot. Bonds3

About N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide

N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide (PubChem CID 171598166) has the molecular formula C18H28F3N3O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide
PubChem CID171598166
Molecular FormulaC18H28F3N3O6S
Molecular Weight471.50 g/mol
Exact Mass471.17
IUPAC NameN-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN2C(=O)COC(=O)N(CC(F)(F)F)C3CCC(CC3)OCC12
InChIInChI=1S/C18H28F3N3O6S/c1-31(27,28)22-14-3-2-8-23-15(14)9-29-13-6-4-12(5-7-13)24(11-18(19,20)21)17(26)30-10-16(23)25/h12-15,22H,2-11H2,1H3/t12?,13?,14-,15?/m0/s1
InChIKeyMQOKMUDDKZCDSF-YFXXHVASSA-N
XLogP1.24
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(5S)-13-cyclopropyl-9,12-dioxo-2,11-dioxa-8,13-diazatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide
CID 171598168
N-[(16R)-3-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117665
N-[(15S,16R)-5-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
CID 167145840
N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide
CID 171608098
1-fluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799240
(2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide
CID 164799281
(2S)-1,1,1-trifluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide
CID 167117757
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]methanesulfonamide
CID 167117575
(2R)-N-(10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl)butane-2-sulfonamide
CID 167117691
N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 156687861
1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117543
N-[(1R,15S,19S,20S,21R,22S)-1,20,21,22-tetradeuterio-4,6-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
CID 156687881

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide?
The IUPAC name of N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide (CID 171598166) is N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide?
The canonical SMILES for N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN2C(=O)COC(=O)N(CC(F)(F)F)C3CCC(CC3)OCC12.
What is the InChIKey of N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide?
The InChIKey is MQOKMUDDKZCDSF-YFXXHVASSA-N. The full InChI is InChI=1S/C18H28F3N3O6S/c1-31(27,28)22-14-3-2-8-23-15(14)9-29-13-6-4-12(5-7-13)24(11-18(19,20)21)17(26)30-10-16(23)25/h12-15,22H,2-11H2,1H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide?
N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-10,13-dioxo-14-(2,2,2-trifluoroethyl)-2,12-dioxa-9,14-diazatricyclo[13.2.2.04,9]nonadecan-5-yl]methanesulfonamide is sourced from PubChem (CID 171598166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).