N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide

C19H23N5O2S — CID 149458185

IUPACN-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide
SMILESCC[C@@H]1CC(C=NS(=O)(=O)C2CC2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C19H23N5O2S/c1-2-13-7-12(9-23-27(25,26)14-3-4-14)8-17(13)24-11-22-16-10-21-19-15(18(16)24)5-6-20-19/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,20,21)/t12?,13-,17+/m1/s1
InChIKeyYYZGSMJFBRKYLV-SHSDOYLRSA-N
MW385.49 g/mol
LogP3.45
Rot. Bonds5

About N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide

N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide (PubChem CID 149458185) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide
PubChem CID149458185
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide
SMILESCC[C@@H]1CC(C=NS(=O)(=O)C2CC2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C19H23N5O2S/c1-2-13-7-12(9-23-27(25,26)14-3-4-14)8-17(13)24-11-22-16-10-21-19-15(18(16)24)5-6-20-19/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,20,21)/t12?,13-,17+/m1/s1
InChIKeyYYZGSMJFBRKYLV-SHSDOYLRSA-N
XLogP3.45
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide?
The IUPAC name of N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide (CID 149458185) is N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide.
What is the SMILES notation for N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide?
The canonical SMILES for N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide is CC[C@@H]1CC(C=NS(=O)(=O)C2CC2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21.
What is the InChIKey of N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide?
The InChIKey is YYZGSMJFBRKYLV-SHSDOYLRSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-2-13-7-12(9-23-27(25,26)14-3-4-14)8-17(13)24-11-22-16-10-21-19-15(18(16)24)5-6-20-19/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,20,21)/t12?,13-,17+/m1/s1.
What are the key properties of N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide?
N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-3-ethyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]methylidene]cyclopropanesulfonamide is sourced from PubChem (CID 149458185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).