N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide

C19H31N3O5S — CID 54631947

IUPACN-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
SMILESCO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m0/s1
InChIKeyDDFPKKGQTCCPIA-IYOUNJFTSA-N
MW413.54 g/mol
LogP1.49
Rot. Bonds3

About N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide

N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide (PubChem CID 54631947) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
PubChem CID54631947
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC NameN-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
SMILESCO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m0/s1
InChIKeyDDFPKKGQTCCPIA-IYOUNJFTSA-N
XLogP1.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54634400
N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54637059
N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54634639
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54632772
N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54635008
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(oxan-4-ylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54632334
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54632584
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54631323
N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide
CID 54633710
N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54633687
N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633205
N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54633207

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide?
The IUPAC name of N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide (CID 54631947) is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide?
The canonical SMILES for N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide is CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H](C)N(C)C[C@@H]1C.
What is the InChIKey of N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide?
The InChIKey is DDFPKKGQTCCPIA-IYOUNJFTSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m0/s1.
What are the key properties of N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide?
N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide is sourced from PubChem (CID 54631947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).