N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide

C29H34F3N3O5S3 — CID 123209066

IUPACN-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(c1ccccc1)N(C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34F3N3O5S3/c1-21(22-9-5-4-6-10-22)35(42(3,37)38)20-25-19-33(43(39,40)27-12-8-7-11-26(27)41)17-18-34(25)24-15-13-23(14-16-24)28(2,36)29(30,31)32/h4-16,21,25,36,41H,17-20H2,1-3H3/t21?,25-,28?/m1/s1
InChIKeyZCNVHSROKJZEMZ-ZUYJMMGOSA-N
MW657.80 g/mol
LogP4.65
Rot. Bonds9

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

N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 123209066) has the molecular formula C29H34F3N3O5S3 and a molecular weight of 657.80 g/mol. Its IUPAC name is N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
PubChem CID123209066
Molecular FormulaC29H34F3N3O5S3
Molecular Weight657.80 g/mol
Exact Mass657.16
IUPAC NameN-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
SMILESCC(c1ccccc1)N(C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34F3N3O5S3/c1-21(22-9-5-4-6-10-22)35(42(3,37)38)20-25-19-33(43(39,40)27-12-8-7-11-26(27)41)17-18-34(25)24-15-13-23(14-16-24)28(2,36)29(30,31)32/h4-16,21,25,36,41H,17-20H2,1-3H3/t21?,25-,28?/m1/s1
InChIKeyZCNVHSROKJZEMZ-ZUYJMMGOSA-N
XLogP4.65
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.80
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 123790089
N-[(1S)-1-phenylethyl]-N-[[(2R)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 66583362
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
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123721550
(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123661267
N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 123624684
1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123679992
2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123727778
2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
CID 123477174
2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123992308
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123776855
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
CID 70659629

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide (CID 123209066) is N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(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-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(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)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is ZCNVHSROKJZEMZ-ZUYJMMGOSA-N. The full InChI is InChI=1S/C29H34F3N3O5S3/c1-21(22-9-5-4-6-10-22)35(42(3,37)38)20-25-19-33(43(39,40)27-12-8-7-11-26(27)41)17-18-34(25)24-15-13-23(14-16-24)28(2,36)29(30,31)32/h4-16,21,25,36,41H,17-20H2,1-3H3/t21?,25-,28?/m1/s1.
What are the key properties of N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide?
N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 657.80 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-N-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 123209066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).