N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C26H38N4O7S — CID 110065847

IUPACN-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCCOc1cccc2c1OCCOCCN(C(=O)CCNS(=O)(=O)c1c(C)noc1C)C[C@@H]1CCCN1C2
InChIInChI=1S/C26H38N4O7S/c1-4-35-23-9-5-7-21-17-29-12-6-8-22(29)18-30(13-14-34-15-16-36-25(21)23)24(31)10-11-27-38(32,33)26-19(2)28-37-20(26)3/h5,7,9,22,27H,4,6,8,10-18H2,1-3H3/t22-/m0/s1
InChIKeyOWKXLNPIFIBWJS-QFIPXVFZSA-N
MW550.68 g/mol
LogP2.26
Rot. Bonds7

About N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 110065847) has the molecular formula C26H38N4O7S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID110065847
Molecular FormulaC26H38N4O7S
Molecular Weight550.68 g/mol
Exact Mass550.25
IUPAC NameN-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCCOc1cccc2c1OCCOCCN(C(=O)CCNS(=O)(=O)c1c(C)noc1C)C[C@@H]1CCCN1C2
InChIInChI=1S/C26H38N4O7S/c1-4-35-23-9-5-7-21-17-29-12-6-8-22(29)18-30(13-14-34-15-16-36-25(21)23)24(31)10-11-27-38(32,33)26-19(2)28-37-20(26)3/h5,7,9,22,27H,4,6,8,10-18H2,1-3H3/t22-/m0/s1
InChIKeyOWKXLNPIFIBWJS-QFIPXVFZSA-N
XLogP2.26
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Related Compounds

1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110065869
1-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-2-imidazol-1-ylethanone
CID 110065852
N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 133068124
1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110065851
3,5-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 40710414
N-[3-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110075260
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 9207355
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 108572427
N-[3-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110065548
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421
3,5-dimethyl-N-[3-oxo-3-(4-oxo-2,3-dihydroquinolin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 110618333
2-methoxy-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 47091483

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 110065847) is N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is CCOc1cccc2c1OCCOCCN(C(=O)CCNS(=O)(=O)c1c(C)noc1C)C[C@@H]1CCCN1C2.
What is the InChIKey of N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is OWKXLNPIFIBWJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H38N4O7S/c1-4-35-23-9-5-7-21-17-29-12-6-8-22(29)18-30(13-14-34-15-16-36-25(21)23)24(31)10-11-27-38(32,33)26-19(2)28-37-20(26)3/h5,7,9,22,27H,4,6,8,10-18H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 550.68 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-9-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 110065847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).