N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide

C23H21Cl2F3N4O3S — CID 167241760

IUPACN-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide
SMILESO=C(N1CCN(C2(c3ccc(S(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)cc3)COC2)CC1)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N4O3S/c24-16-5-6-18(20-19(16)17(25)11-29-20)30-36(34)15-3-1-14(2-4-15)22(12-35-13-22)32-9-7-31(8-10-32)21(33)23(26,27)28/h1-6,11,29-30H,7-10,12-13H2
InChIKeyKUPXUEHIGHDLSV-UHFFFAOYSA-N
MW561.41 g/mol
LogP4.54
Rot. Bonds5

About N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide

N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide (PubChem CID 167241760) has the molecular formula C23H21Cl2F3N4O3S and a molecular weight of 561.41 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide
PubChem CID167241760
Molecular FormulaC23H21Cl2F3N4O3S
Molecular Weight561.41 g/mol
Exact Mass560.07
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide
SMILESO=C(N1CCN(C2(c3ccc(S(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)cc3)COC2)CC1)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N4O3S/c24-16-5-6-18(20-19(16)17(25)11-29-20)30-36(34)15-3-1-14(2-4-15)22(12-35-13-22)32-9-7-31(8-10-32)21(33)23(26,27)28/h1-6,11,29-30H,7-10,12-13H2
InChIKeyKUPXUEHIGHDLSV-UHFFFAOYSA-N
XLogP4.54
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide (CID 167241760) is N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide is O=C(N1CCN(C2(c3ccc(S(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)cc3)COC2)CC1)C(F)(F)F.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide?
The InChIKey is KUPXUEHIGHDLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O3S/c24-16-5-6-18(20-19(16)17(25)11-29-20)30-36(34)15-3-1-14(2-4-15)22(12-35-13-22)32-9-7-31(8-10-32)21(33)23(26,27)28/h1-6,11,29-30H,7-10,12-13H2.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide?
N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide has a molecular weight of 561.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-1H-indol-7-yl)-4-[3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]oxetan-3-yl]benzenesulfinamide is sourced from PubChem (CID 167241760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).