2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide

C16H21N5O2S — CID 166936382

IUPAC2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
SMILESC=C(CCNS(=O)(=O)CC(C)C)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C16H21N5O2S/c1-11(2)9-24(22,23)20-7-4-12(3)21-10-19-14-8-18-16-13(15(14)21)5-6-17-16/h5-6,8,10-11,20H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyLGSFMUFVPGKAPN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.35
Rot. Bonds7

About 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide

2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide (PubChem CID 166936382) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
PubChem CID166936382
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
SMILESC=C(CCNS(=O)(=O)CC(C)C)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C16H21N5O2S/c1-11(2)9-24(22,23)20-7-4-12(3)21-10-19-14-8-18-16-13(15(14)21)5-6-17-16/h5-6,8,10-11,20H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyLGSFMUFVPGKAPN-UHFFFAOYSA-N
XLogP2.35
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide with MolForge

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Related Compounds

3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
CID 166936242
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
CID 166936621
3-methoxy-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]propane-1-sulfonamide
CID 170373786
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435
1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
CID 170452122
3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 140566232
2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137100
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 166936433
(1R)-1-[3-[4-(1,2,4-triazol-4-yl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229526
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
propan-2-yl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902431
3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
The IUPAC name of 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide (CID 166936382) is 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide is C=C(CCNS(=O)(=O)CC(C)C)n1cnc2cnc3[nH]ccc3c21.
What is the InChIKey of 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
The InChIKey is LGSFMUFVPGKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(2)9-24(22,23)20-7-4-12(3)21-10-19-14-8-18-16-13(15(14)21)5-6-17-16/h5-6,8,10-11,20H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide?
2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide is sourced from PubChem (CID 166936382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).