N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide

C25H35N7O5S — CID 134829003

IUPACN-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide
SMILESC[C@H]1COC(=O)CCCn2cc(nn2)CO[C@@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)[C@@H](C)CN1
InChIInChI=1S/C25H35N7O5S/c1-19-14-26-20(2)17-37-25(33)6-4-12-31-15-21(28-29-31)18-36-24(19)16-30(3)38(34,35)23-9-7-22(8-10-23)32-13-5-11-27-32/h5,7-11,13,15,19-20,24,26H,4,6,12,14,16-18H2,1-3H3/t19-,20-,24-/m0/s1
InChIKeyQGLCBWHTEBSHSF-SKPFHBQLSA-N
MW545.67 g/mol
LogP1.62
Rot. Bonds5

About N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide

N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 134829003) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID134829003
Molecular FormulaC25H35N7O5S
Molecular Weight545.67 g/mol
Exact Mass545.24
IUPAC NameN-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide
SMILESC[C@H]1COC(=O)CCCn2cc(nn2)CO[C@@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)[C@@H](C)CN1
InChIInChI=1S/C25H35N7O5S/c1-19-14-26-20(2)17-37-25(33)6-4-12-31-15-21(28-29-31)18-36-24(19)16-30(3)38(34,35)23-9-7-22(8-10-23)32-13-5-11-27-32/h5,7-11,13,15,19-20,24,26H,4,6,12,14,16-18H2,1-3H3/t19-,20-,24-/m0/s1
InChIKeyQGLCBWHTEBSHSF-SKPFHBQLSA-N
XLogP1.62
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide (CID 134829003) is N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide is C[C@H]1COC(=O)CCCn2cc(nn2)CO[C@@H](CN(C)S(=O)(=O)c2ccc(-n3cccn3)cc2)[C@@H](C)CN1.
What is the InChIKey of N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is QGLCBWHTEBSHSF-SKPFHBQLSA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-19-14-26-20(2)17-37-25(33)6-4-12-31-15-21(28-29-31)18-36-24(19)16-30(3)38(34,35)23-9-7-22(8-10-23)32-13-5-11-27-32/h5,7-11,13,15,19-20,24,26H,4,6,12,14,16-18H2,1-3H3/t19-,20-,24-/m0/s1.
What are the key properties of N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide?
N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 545.67 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8S,11S,12R)-8,11-dimethyl-5-oxo-6,13-dioxa-1,9,16,17-tetrazabicyclo[13.2.1]octadeca-15(18),16-dien-12-yl]methyl]-N-methyl-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 134829003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).