N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide

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

N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 70656241) has the molecular formula C27H32F3N3O5S3 and a molecular weight of 631.76 g/mol. Its IUPAC name is N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name	N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
PubChem CID	70656241
Molecular Formula	C27H32F3N3O5S3
Molecular Weight	631.76 g/mol
Exact Mass	631.15
IUPAC Name	N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
SMILES	CC(c1ccccc1)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1)S(C)(=O)=O
InChI	InChI=1S/C27H32F3N3O5S3/c1-20(21-8-5-4-6-9-21)33(40(3,35)36)19-24-18-31(41(37,38)25-10-7-17-39-25)15-16-32(24)23-13-11-22(12-14-23)26(2,34)27(28,29)30/h4-14,17,20,24,34H,15-16,18-19H2,1-3H3/t20?,24-,26+/m1/s1
InChIKey	ZUXJPBKKKZTJCH-SAVHNWAZSA-N
XLogP	4.42
TPSA	98.23 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (CID 70656241) is N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is CC(c1ccccc1)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1)S(C)(=O)=O.

What is the InChIKey of N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The InChIKey is ZUXJPBKKKZTJCH-SAVHNWAZSA-N. The full InChI is InChI=1S/C27H32F3N3O5S3/c1-20(21-8-5-4-6-9-21)33(40(3,35)36)19-24-18-31(41(37,38)25-10-7-17-39-25)15-16-32(24)23-13-11-22(12-14-23)26(2,34)27(28,29)30/h4-14,17,20,24,34H,15-16,18-19H2,1-3H3/t20?,24-,26+/m1/s1.

What are the key properties of N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 631.76 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenylethyl)-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70656241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).