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

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

N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 66583177) has the molecular formula C23H32F3N3O5S3 and a molecular weight of 583.72 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name	N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
PubChem CID	66583177
Molecular Formula	C23H32F3N3O5S3
Molecular Weight	583.72 g/mol
Exact Mass	583.15
IUPAC Name	N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
SMILES	CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(C)(=O)=O
InChI	InChI=1S/C23H32F3N3O5S3/c1-17(2)14-28(36(4,31)32)16-20-15-27(37(33,34)21-6-5-13-35-21)11-12-29(20)19-9-7-18(8-10-19)22(3,30)23(24,25)26/h5-10,13,17,20,30H,11-12,14-16H2,1-4H3/t20-,22-/m1/s1
InChIKey	XMQSBVOJXKCKGG-IFMALSPDSA-N
XLogP	3.32
TPSA	98.23 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	3.32
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-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide (CID 66583177) is N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is CC(C)CN(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-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The InChIKey is XMQSBVOJXKCKGG-IFMALSPDSA-N. The full InChI is InChI=1S/C23H32F3N3O5S3/c1-17(2)14-28(36(4,31)32)16-20-15-27(37(33,34)21-6-5-13-35-21)11-12-29(20)19-9-7-18(8-10-19)22(3,30)23(24,25)26/h5-10,13,17,20,30H,11-12,14-16H2,1-4H3/t20-,22-/m1/s1.

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

N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 583.72 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 66583177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).