N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide

C21H32N2O3S — CID 156747318

IUPACN-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide
SMILESC[C@@H]1CN2CC[C@H](NS(C)=O)[C@@H]2COC2CCC(CC2)c2ccccc2O1
InChIInChI=1S/C21H32N2O3S/c1-15-13-23-12-11-19(22-27(2)24)20(23)14-25-17-9-7-16(8-10-17)18-5-3-4-6-21(18)26-15/h3-6,15-17,19-20,22H,7-14H2,1-2H3/t15-,16?,17?,19+,20+,27?/m1/s1
InChIKeyFKVFHGCZLAQTCK-ZBPWQOJDSA-N
MW392.57 g/mol
LogP2.84
Rot. Bonds2

About N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide

N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide (PubChem CID 156747318) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide
PubChem CID156747318
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC NameN-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide
SMILESC[C@@H]1CN2CC[C@H](NS(C)=O)[C@@H]2COC2CCC(CC2)c2ccccc2O1
InChIInChI=1S/C21H32N2O3S/c1-15-13-23-12-11-19(22-27(2)24)20(23)14-25-17-9-7-16(8-10-17)18-5-3-4-6-21(18)26-15/h3-6,15-17,19-20,22H,7-14H2,1-2H3/t15-,16?,17?,19+,20+,27?/m1/s1
InChIKeyFKVFHGCZLAQTCK-ZBPWQOJDSA-N
XLogP2.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide with MolForge

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Related Compounds

N-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 156687909
N-[(14S,15R)-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]oxetane-3-carboxamide
CID 166100561
N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
CID 167117621
N-[(15S,16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]cyclopropanesulfonamide
CID 164553158
N-[(15S)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxetane-3-carboxamide
CID 171437798
2-methoxy-N-[(15S)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]acetamide
CID 171437807
N-[(15S)-9,9-dimethyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 156687839
(2R)-N-[(15S,16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxane-2-carboxamide
CID 166100478
1-cyclobutyl-N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117590
(9R,15R,16S)-9-methylspiro[8,18-dioxa-12-azatetracyclo[17.2.2.02,7.012,16]tricosa-2,4,6-triene-15,5'-morpholine]-3',11-dione
CID 170605560
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
(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one
CID 171646547

Frequently Asked Questions

What is the IUPAC name of N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide?
The IUPAC name of N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide (CID 156747318) is N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide.
What is the SMILES notation for N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide?
The canonical SMILES for N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide is C[C@@H]1CN2CC[C@H](NS(C)=O)[C@@H]2COC2CCC(CC2)c2ccccc2O1.
What is the InChIKey of N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide?
The InChIKey is FKVFHGCZLAQTCK-ZBPWQOJDSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15-13-23-12-11-19(22-27(2)24)20(23)14-25-17-9-7-16(8-10-17)18-5-3-4-6-21(18)26-15/h3-6,15-17,19-20,22H,7-14H2,1-2H3/t15-,16?,17?,19+,20+,27?/m1/s1.
What are the key properties of N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide?
N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide has a molecular weight of 392.57 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide is sourced from PubChem (CID 156747318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).