2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide

C21H18Cl2F3N5O2S — CID 57474001

IUPAC2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
SMILESCn1cc(-c2cn(CC(NS(=O)(=O)c3c(N)cc(Cl)cc3Cl)C(F)(F)F)c3ccccc23)cn1
InChIInChI=1S/C21H18Cl2F3N5O2S/c1-30-9-12(8-28-30)15-10-31(18-5-3-2-4-14(15)18)11-19(21(24,25)26)29-34(32,33)20-16(23)6-13(22)7-17(20)27/h2-10,19,29H,11,27H2,1H3
InChIKeyKCVCHISNZRYIJX-UHFFFAOYSA-N
MW532.38 g/mol
LogP4.84
Rot. Bonds6

About 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide

2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide (PubChem CID 57474001) has the molecular formula C21H18Cl2F3N5O2S and a molecular weight of 532.38 g/mol. Its IUPAC name is 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
PubChem CID57474001
Molecular FormulaC21H18Cl2F3N5O2S
Molecular Weight532.38 g/mol
Exact Mass531.05
IUPAC Name2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide
SMILESCn1cc(-c2cn(CC(NS(=O)(=O)c3c(N)cc(Cl)cc3Cl)C(F)(F)F)c3ccccc23)cn1
InChIInChI=1S/C21H18Cl2F3N5O2S/c1-30-9-12(8-28-30)15-10-31(18-5-3-2-4-14(15)18)11-19(21(24,25)26)29-34(32,33)20-16(23)6-13(22)7-17(20)27/h2-10,19,29H,11,27H2,1H3
InChIKeyKCVCHISNZRYIJX-UHFFFAOYSA-N
XLogP4.84
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide (CID 57474001) is 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide is Cn1cc(-c2cn(CC(NS(=O)(=O)c3c(N)cc(Cl)cc3Cl)C(F)(F)F)c3ccccc23)cn1.
What is the InChIKey of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
The InChIKey is KCVCHISNZRYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O2S/c1-30-9-12(8-28-30)15-10-31(18-5-3-2-4-14(15)18)11-19(21(24,25)26)29-34(32,33)20-16(23)6-13(22)7-17(20)27/h2-10,19,29H,11,27H2,1H3.
What are the key properties of 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide?
2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide has a molecular weight of 532.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dichloro-N-[1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)indol-1-yl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 57474001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).