1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H30F3N3O5S3 — CID 66582940

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C23H30F3N3O5S3/c1-17-16-36(31,32)13-11-27(17)14-20-15-28(37(33,34)21-4-3-12-35-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,12,17,20,30H,9-11,13-16H2,1-2H3/t17?,20-,22?/m0/s1
InChIKeyKBCPDVCXFUERND-DHHCDUQHSA-N
MW581.70 g/mol
LogP2.52
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66582940) has the molecular formula C23H30F3N3O5S3 and a molecular weight of 581.70 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID66582940
Molecular FormulaC23H30F3N3O5S3
Molecular Weight581.70 g/mol
Exact Mass581.13
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C23H30F3N3O5S3/c1-17-16-36(31,32)13-11-27(17)14-20-15-28(37(33,34)21-4-3-12-35-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,12,17,20,30H,9-11,13-16H2,1-2H3/t17?,20-,22?/m0/s1
InChIKeyKBCPDVCXFUERND-DHHCDUQHSA-N
XLogP2.52
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66582940) is 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is KBCPDVCXFUERND-DHHCDUQHSA-N. The full InChI is InChI=1S/C23H30F3N3O5S3/c1-17-16-36(31,32)13-11-27(17)14-20-15-28(37(33,34)21-4-3-12-35-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,12,17,20,30H,9-11,13-16H2,1-2H3/t17?,20-,22?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 581.70 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 66582940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).