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

C16H21N5O3S — CID 170373786

IUPAC3-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
SMILESC=C(CCn1cnc2cnc3[nH]ccc3c21)NS(=O)(=O)CCCOC
InChIInChI=1S/C16H21N5O3S/c1-12(20-25(22,23)9-3-8-24-2)5-7-21-11-19-14-10-18-16-13(15(14)21)4-6-17-16/h4,6,10-11,20H,1,3,5,7-9H2,2H3,(H,17,18)
InChIKeyPKFRNPGBFRPCAW-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.77
Rot. Bonds9

About 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

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 (PubChem CID 170373786) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170373786
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name3-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
SMILESC=C(CCn1cnc2cnc3[nH]ccc3c21)NS(=O)(=O)CCCOC
InChIInChI=1S/C16H21N5O3S/c1-12(20-25(22,23)9-3-8-24-2)5-7-21-11-19-14-10-18-16-13(15(14)21)4-6-17-16/h4,6,10-11,20H,1,3,5,7-9H2,2H3,(H,17,18)
InChIKeyPKFRNPGBFRPCAW-UHFFFAOYSA-N
XLogP1.77
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCn1cnc2cnc3[nH]ccc3c21)NS(=O)(=O)CCCOC.
What is the InChIKey of 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?
The InChIKey is PKFRNPGBFRPCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-12(20-25(22,23)9-3-8-24-2)5-7-21-11-19-14-10-18-16-13(15(14)21)4-6-17-16/h4,6,10-11,20H,1,3,5,7-9H2,2H3,(H,17,18).
What are the key properties of 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?
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 has a molecular weight of 363.44 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170373786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).