1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine

C19H19ClF3N3O3S — CID 163618073

IUPAC1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine
SMILESCC1CN(Cc2c(F)cc(F)cc2F)CCN1C(=O)c1ccc(NS(=O)O)cc1Cl
InChIInChI=1S/C19H19ClF3N3O3S/c1-11-9-25(10-15-17(22)6-12(21)7-18(15)23)4-5-26(11)19(27)14-3-2-13(8-16(14)20)24-30(28)29/h2-3,6-8,11,24H,4-5,9-10H2,1H3,(H,28,29)
InChIKeySRULKSJQSZFXPE-UHFFFAOYSA-N
MW461.89 g/mol
LogP3.65
Rot. Bonds5

About 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine

1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine (PubChem CID 163618073) has the molecular formula C19H19ClF3N3O3S and a molecular weight of 461.89 g/mol. Its IUPAC name is 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine
PubChem CID163618073
Molecular FormulaC19H19ClF3N3O3S
Molecular Weight461.89 g/mol
Exact Mass461.08
IUPAC Name1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine
SMILESCC1CN(Cc2c(F)cc(F)cc2F)CCN1C(=O)c1ccc(NS(=O)O)cc1Cl
InChIInChI=1S/C19H19ClF3N3O3S/c1-11-9-25(10-15-17(22)6-12(21)7-18(15)23)4-5-26(11)19(27)14-3-2-13(8-16(14)20)24-30(28)29/h2-3,6-8,11,24H,4-5,9-10H2,1H3,(H,28,29)
InChIKeySRULKSJQSZFXPE-UHFFFAOYSA-N
XLogP3.65
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine?
The IUPAC name of 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine (CID 163618073) is 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine is CC1CN(Cc2c(F)cc(F)cc2F)CCN1C(=O)c1ccc(NS(=O)O)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine?
The InChIKey is SRULKSJQSZFXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3S/c1-11-9-25(10-15-17(22)6-12(21)7-18(15)23)4-5-26(11)19(27)14-3-2-13(8-16(14)20)24-30(28)29/h2-3,6-8,11,24H,4-5,9-10H2,1H3,(H,28,29).
What are the key properties of 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine?
1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine has a molecular weight of 461.89 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine is sourced from PubChem (CID 163618073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).