N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide

C24H21ClF3N7O3S2 — CID 11959901

IUPACN-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)cc1
InChIInChI=1S/C24H21ClF3N7O3S2/c1-13(36)33-40(37,38)15-4-2-14(3-5-15)31-23(39)35-8-6-34(7-9-35)22-20-16-10-18(25)17(24(26,27)28)11-19(16)32-21(20)29-12-30-22/h2-5,10-12H,6-9H2,1H3,(H,31,39)(H,33,36)(H,29,30,32)
InChIKeyQENIUISFGIQUKX-UHFFFAOYSA-N
MW612.06 g/mol
LogP4.13
Rot. Bonds4

About N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide

N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide (PubChem CID 11959901) has the molecular formula C24H21ClF3N7O3S2 and a molecular weight of 612.06 g/mol. Its IUPAC name is N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
PubChem CID11959901
Molecular FormulaC24H21ClF3N7O3S2
Molecular Weight612.06 g/mol
Exact Mass611.08
IUPAC NameN-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)cc1
InChIInChI=1S/C24H21ClF3N7O3S2/c1-13(36)33-40(37,38)15-4-2-14(3-5-15)31-23(39)35-8-6-34(7-9-35)22-20-16-10-18(25)17(24(26,27)28)11-19(16)32-21(20)29-12-30-22/h2-5,10-12H,6-9H2,1H3,(H,31,39)(H,33,36)(H,29,30,32)
InChIKeyQENIUISFGIQUKX-UHFFFAOYSA-N
XLogP4.13
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.06
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide (CID 11959901) is N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)cc1.
What is the InChIKey of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
The InChIKey is QENIUISFGIQUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O3S2/c1-13(36)33-40(37,38)15-4-2-14(3-5-15)31-23(39)35-8-6-34(7-9-35)22-20-16-10-18(25)17(24(26,27)28)11-19(16)32-21(20)29-12-30-22/h2-5,10-12H,6-9H2,1H3,(H,31,39)(H,33,36)(H,29,30,32).
What are the key properties of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide?
N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide has a molecular weight of 612.06 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]sulfonylacetamide is sourced from PubChem (CID 11959901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).