(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide

C22H30F3N3O5S3 — CID 70655444

IUPAC(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide
SMILESCC[C@H](C)S(=O)(=O)NC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C22H30F3N3O5S3/c1-4-16(2)35(30,31)26-14-19-15-27(36(32,33)20-6-5-13-34-20)11-12-28(19)18-9-7-17(8-10-18)21(3,29)22(23,24)25/h5-10,13,16,19,26,29H,4,11-12,14-15H2,1-3H3/t16-,19-,21-/m0/s1
InChIKeyAXLZMSBZOJLZTQ-LRQRDZAKSA-N
MW569.69 g/mol
LogP3.12
Rot. Bonds9

About (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide

(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide (PubChem CID 70655444) has the molecular formula C22H30F3N3O5S3 and a molecular weight of 569.69 g/mol. Its IUPAC name is (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide
PubChem CID70655444
Molecular FormulaC22H30F3N3O5S3
Molecular Weight569.69 g/mol
Exact Mass569.13
IUPAC Name(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide
SMILESCC[C@H](C)S(=O)(=O)NC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C22H30F3N3O5S3/c1-4-16(2)35(30,31)26-14-19-15-27(36(32,33)20-6-5-13-34-20)11-12-28(19)18-9-7-17(8-10-18)21(3,29)22(23,24)25/h5-10,13,16,19,26,29H,4,11-12,14-15H2,1-3H3/t16-,19-,21-/m0/s1
InChIKeyAXLZMSBZOJLZTQ-LRQRDZAKSA-N
XLogP3.12
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide?
The IUPAC name of (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide (CID 70655444) is (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide?
The canonical SMILES for (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide is CC[C@H](C)S(=O)(=O)NC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide?
The InChIKey is AXLZMSBZOJLZTQ-LRQRDZAKSA-N. The full InChI is InChI=1S/C22H30F3N3O5S3/c1-4-16(2)35(30,31)26-14-19-15-27(36(32,33)20-6-5-13-34-20)11-12-28(19)18-9-7-17(8-10-18)21(3,29)22(23,24)25/h5-10,13,16,19,26,29H,4,11-12,14-15H2,1-3H3/t16-,19-,21-/m0/s1.
What are the key properties of (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide?
(2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide has a molecular weight of 569.69 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]butane-2-sulfonamide is sourced from PubChem (CID 70655444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).