N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide

C17H16N2O5S2 — CID 46853684

IUPACN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)C1CCC1
InChIInChI=1S/C17H16N2O5S2/c20-17(12-4-3-5-12)18-13-8-10-14(11-9-13)19-25(21,22)15-6-1-2-7-16(15)26(19,23)24/h1-2,6-12H,3-5H2,(H,18,20)
InChIKeyKVIOTNKIAUXLFR-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.32
Rot. Bonds3

About N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide

N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide (PubChem CID 46853684) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide
PubChem CID46853684
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)C1CCC1
InChIInChI=1S/C17H16N2O5S2/c20-17(12-4-3-5-12)18-13-8-10-14(11-9-13)19-25(21,22)15-6-1-2-7-16(15)26(19,23)24/h1-2,6-12H,3-5H2,(H,18,20)
InChIKeyKVIOTNKIAUXLFR-UHFFFAOYSA-N
XLogP2.32
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-(2,3-dihydroindol-1-yl)phenyl]cyclobutanecarboxamide
CID 112986213
N-[4-[4-(cyclobutanecarbonylamino)phenyl]sulfonylphenyl]cyclobutanecarboxamide
CID 9394899
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
N-[4-(hydroxymethyl)phenyl]cyclobutanecarboxamide
CID 64792635
N-(4-acetylphenyl)cyclobutanecarboxamide
CID 877885
N-[4-(4-benzoylpiperazin-1-yl)phenyl]cyclopentanecarboxamide
CID 1055927
N-(4-hydroxyphenyl)cycloheptanecarboxamide
CID 62589451
N-[4-(cycloheptylamino)phenyl]cyclobutanecarboxamide
CID 112985012
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide (CID 46853684) is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide is O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)C1CCC1.
What is the InChIKey of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide?
The InChIKey is KVIOTNKIAUXLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c20-17(12-4-3-5-12)18-13-8-10-14(11-9-13)19-25(21,22)15-6-1-2-7-16(15)26(19,23)24/h1-2,6-12H,3-5H2,(H,18,20).
What are the key properties of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide?
N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 46853684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).