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

C17H22FN5O2S — CID 163645014

IUPAC3-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
SMILESC[C@@H]1CC(NS(=O)(=O)CCCF)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H22FN5O2S/c1-11-7-12(22-26(24,25)6-2-4-18)8-13(11)15-9-20-16-10-21-17-14(23(15)16)3-5-19-17/h3,5,9-13,19,22H,2,4,6-8H2,1H3/t11-,12?,13+/m1/s1
InChIKeyIHMYVHNXFWGOBI-YPHAAILGSA-N
MW379.46 g/mol
LogP2.37
Rot. Bonds6

About 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

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 (PubChem CID 163645014) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID163645014
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name3-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
SMILESC[C@@H]1CC(NS(=O)(=O)CCCF)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H22FN5O2S/c1-11-7-12(22-26(24,25)6-2-4-18)8-13(11)15-9-20-16-10-21-17-14(23(15)16)3-5-19-17/h3,5,9-13,19,22H,2,4,6-8H2,1H3/t11-,12?,13+/m1/s1
InChIKeyIHMYVHNXFWGOBI-YPHAAILGSA-N
XLogP2.37
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

cis-(1S,3R)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
CID 58557534
3,3,3-trifluoro-N-[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-sulfinamide
CID 129131055
(1R,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)cyclopentane-1-carbaldehyde
CID 86678469
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
12-[(1S,2R)-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131266
N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide
CID 123811390
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-(4-ethyl-1-methylpyrrolidin-3-yl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131151
N-methyl-N-[(1S,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]-1,3-oxazole-4-carboxamide
CID 86678461
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
12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129054119
N-[3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-2-(trifluoromethyl)pyrrolidine-1-sulfonamide
CID 123811476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CC(NS(=O)(=O)CCCF)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of 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?
The InChIKey is IHMYVHNXFWGOBI-YPHAAILGSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c1-11-7-12(22-26(24,25)6-2-4-18)8-13(11)15-9-20-16-10-21-17-14(23(15)16)3-5-19-17/h3,5,9-13,19,22H,2,4,6-8H2,1H3/t11-,12?,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 379.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163645014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).