2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide

C17H24N6O3S — CID 137166989

IUPAC2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1CC(C)C(c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C17H24N6O3S/c1-3-26-6-7-27(24,25)22-12-8-11(2)13(9-12)17-21-20-15-10-19-16-14(23(15)17)4-5-18-16/h4-5,10-13,18,22H,3,6-9H2,1-2H3
InChIKeyHBSKITCAZUGWOY-UHFFFAOYSA-N
MW392.49 g/mol
LogP1.44
Rot. Bonds7

About 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide

2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide (PubChem CID 137166989) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide
PubChem CID137166989
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1CC(C)C(c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C17H24N6O3S/c1-3-26-6-7-27(24,25)22-12-8-11(2)13(9-12)17-21-20-15-10-19-16-14(23(15)17)4-5-18-16/h4-5,10-13,18,22H,3,6-9H2,1-2H3
InChIKeyHBSKITCAZUGWOY-UHFFFAOYSA-N
XLogP1.44
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide with MolForge

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Related Compounds

3-fluoro-N-[(3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
CID 163645014
1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
CID 137072840
12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137190596
N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
CID 162569422
1-methyl-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropane-1-sulfonamide
CID 58557668
propan-2-yl N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 137143300
12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777
12-[(1S,2R,4S)-2-ethyl-4-[[(2R)-2-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158984960
N-[(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-yl]-2,2,2-trifluoroethanesulfonamide
CID 137138275
12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
12-[(1R,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-propan-2-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159499392

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide?
The IUPAC name of 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide (CID 137166989) is 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide?
The canonical SMILES for 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide is CCOCCS(=O)(=O)NC1CC(C)C(c2nnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide?
The InChIKey is HBSKITCAZUGWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-3-26-6-7-27(24,25)22-12-8-11(2)13(9-12)17-21-20-15-10-19-16-14(23(15)17)4-5-18-16/h4-5,10-13,18,22H,3,6-9H2,1-2H3.
What are the key properties of 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide?
2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide has a molecular weight of 392.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide is sourced from PubChem (CID 137166989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).