N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide

C19H20FN3O3S2 — CID 164944836

IUPACN-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)NC1CCCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1
InChIInChI=1S/C19H20FN3O3S2/c1-28(25,26)23-14-4-2-3-12(10-14)18(24)22-19-21-16-8-5-11-9-13(20)6-7-15(11)17(16)27-19/h5-9,12,14,23H,2-4,10H2,1H3,(H,21,22,24)
InChIKeyLLIVYPFMKDGXPF-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.64
Rot. Bonds4

About N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide

N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide (PubChem CID 164944836) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide
PubChem CID164944836
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC NameN-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)NC1CCCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1
InChIInChI=1S/C19H20FN3O3S2/c1-28(25,26)23-14-4-2-3-12(10-14)18(24)22-19-21-16-8-5-11-9-13(20)6-7-15(11)17(16)27-19/h5-9,12,14,23H,2-4,10H2,1H3,(H,21,22,24)
InChIKeyLLIVYPFMKDGXPF-UHFFFAOYSA-N
XLogP3.64
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide?
The IUPAC name of N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide (CID 164944836) is N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide?
The canonical SMILES for N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide is CS(=O)(=O)NC1CCCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.
What is the InChIKey of N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide?
The InChIKey is LLIVYPFMKDGXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c1-28(25,26)23-14-4-2-3-12(10-14)18(24)22-19-21-16-8-5-11-9-13(20)6-7-15(11)17(16)27-19/h5-9,12,14,23H,2-4,10H2,1H3,(H,21,22,24).
What are the key properties of N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide?
N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-3-(methanesulfonamido)cyclohexane-1-carboxamide is sourced from PubChem (CID 164944836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).