N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide

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

N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide (PubChem CID 66582893) has the molecular formula C27H32F3N3O5S3 and a molecular weight of 631.76 g/mol. Its IUPAC name is N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name	N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide
PubChem CID	66582893
Molecular Formula	C27H32F3N3O5S3
Molecular Weight	631.76 g/mol
Exact Mass	631.15
IUPAC Name	N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide
SMILES	CCCN(C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChI	InChI=1S/C27H32F3N3O5S3/c1-3-15-31(40(35,36)24-8-5-4-6-9-24)19-23-20-32(41(37,38)25-10-7-18-39-25)16-17-33(23)22-13-11-21(12-14-22)26(2,34)27(28,29)30/h4-14,18,23,34H,3,15-17,19-20H2,1-2H3/t23-,26?/m1/s1
InChIKey	OJVXTOQPJSAOJA-GEPVFLLWSA-N
XLogP	4.50
TPSA	98.23 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.50
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-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide?

The IUPAC name of N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide (CID 66582893) is N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide.

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

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

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

The InChIKey is OJVXTOQPJSAOJA-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H32F3N3O5S3/c1-3-15-31(40(35,36)24-8-5-4-6-9-24)19-23-20-32(41(37,38)25-10-7-18-39-25)16-17-33(23)22-13-11-21(12-14-22)26(2,34)27(28,29)30/h4-14,18,23,34H,3,15-17,19-20H2,1-2H3/t23-,26?/m1/s1.

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

N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide has a molecular weight of 631.76 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-propyl-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 66582893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).