N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide

C17H22N6O2S — CID 67998554

IUPACN-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)CN1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H22N6O2S/c1-2-12-7-11(21-26(24,25)14-3-4-14)10-22(12)17-20-9-13-8-19-16-15(23(13)17)5-6-18-16/h5-6,8-9,11-12,14,18,21H,2-4,7,10H2,1H3/t11-,12+/m0/s1
InChIKeyZSCMIPCDFOAWAT-NWDGAFQWSA-N
MW374.47 g/mol
LogP1.65
Rot. Bonds5

About N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide

N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 67998554) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID67998554
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC NameN-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)CN1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H22N6O2S/c1-2-12-7-11(21-26(24,25)14-3-4-14)10-22(12)17-20-9-13-8-19-16-15(23(13)17)5-6-18-16/h5-6,8-9,11-12,14,18,21H,2-4,7,10H2,1H3/t11-,12+/m0/s1
InChIKeyZSCMIPCDFOAWAT-NWDGAFQWSA-N
XLogP1.65
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide (CID 67998554) is N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)CN1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is ZSCMIPCDFOAWAT-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-2-12-7-11(21-26(24,25)14-3-4-14)10-22(12)17-20-9-13-8-19-16-15(23(13)17)5-6-18-16/h5-6,8-9,11-12,14,18,21H,2-4,7,10H2,1H3/t11-,12+/m0/s1.
What are the key properties of N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 374.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-ethyl-1-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 67998554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).