N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide

C24H28FN7O2S — CID 164899542

IUPACN-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2cc3cnc(NC4CCCNC4)nc3n3cc(C)nc23)cc1F
InChIInChI=1S/C24H28FN7O2S/c1-3-9-35(33,34)31-21-7-6-16(11-20(21)25)19-10-17-12-27-24(29-18-5-4-8-26-13-18)30-22(17)32-14-15(2)28-23(19)32/h6-7,10-12,14,18,26,31H,3-5,8-9,13H2,1-2H3,(H,27,29,30)
InChIKeyQJWRVYZCEYJXCI-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.71
Rot. Bonds7

About N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide

N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide (PubChem CID 164899542) has the molecular formula C24H28FN7O2S and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide
PubChem CID164899542
Molecular FormulaC24H28FN7O2S
Molecular Weight497.60 g/mol
Exact Mass497.20
IUPAC NameN-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2cc3cnc(NC4CCCNC4)nc3n3cc(C)nc23)cc1F
InChIInChI=1S/C24H28FN7O2S/c1-3-9-35(33,34)31-21-7-6-16(11-20(21)25)19-10-17-12-27-24(29-18-5-4-8-26-13-18)30-22(17)32-14-15(2)28-23(19)32/h6-7,10-12,14,18,26,31H,3-5,8-9,13H2,1-2H3,(H,27,29,30)
InChIKeyQJWRVYZCEYJXCI-UHFFFAOYSA-N
XLogP3.71
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide (CID 164899542) is N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2cc3cnc(NC4CCCNC4)nc3n3cc(C)nc23)cc1F.
What is the InChIKey of N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide?
The InChIKey is QJWRVYZCEYJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2S/c1-3-9-35(33,34)31-21-7-6-16(11-20(21)25)19-10-17-12-27-24(29-18-5-4-8-26-13-18)30-22(17)32-14-15(2)28-23(19)32/h6-7,10-12,14,18,26,31H,3-5,8-9,13H2,1-2H3,(H,27,29,30).
What are the key properties of N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide?
N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide has a molecular weight of 497.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 164899542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).