(3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C23H30FN3O3S — CID 53300502

IUPAC(3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cccc(N3CCN(Cc4ccccc4F)CC3)c2S(=O)(=O)N1
InChIInChI=1S/C23H30FN3O3S/c1-17(2)14-19-16-30-22-9-5-8-21(23(22)31(28,29)25-19)27-12-10-26(11-13-27)15-18-6-3-4-7-20(18)24/h3-9,17,19,25H,10-16H2,1-2H3/t19-/m0/s1
InChIKeyVXNHKHXAWIGZIR-IBGZPJMESA-N
MW447.58 g/mol
LogP3.23
Rot. Bonds5

About (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 53300502) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID53300502
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name(3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cccc(N3CCN(Cc4ccccc4F)CC3)c2S(=O)(=O)N1
InChIInChI=1S/C23H30FN3O3S/c1-17(2)14-19-16-30-22-9-5-8-21(23(22)31(28,29)25-19)27-12-10-26(11-13-27)15-18-6-3-4-7-20(18)24/h3-9,17,19,25H,10-16H2,1-2H3/t19-/m0/s1
InChIKeyVXNHKHXAWIGZIR-IBGZPJMESA-N
XLogP3.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 53300502) is (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)C[C@H]1COc2cccc(N3CCN(Cc4ccccc4F)CC3)c2S(=O)(=O)N1.
What is the InChIKey of (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is VXNHKHXAWIGZIR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-17(2)14-19-16-30-22-9-5-8-21(23(22)31(28,29)25-19)27-12-10-26(11-13-27)15-18-6-3-4-7-20(18)24/h3-9,17,19,25H,10-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 447.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 53300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).