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

C26H34F3N3O5S3 — CID 123624684

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

N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide (PubChem CID 123624684) has the molecular formula C26H34F3N3O5S3 and a molecular weight of 621.77 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
• PubChem CID: 123624684
• Molecular Formula: C26H34F3N3O5S3
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.16
• IUPAC Name: N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide
• SMILES: CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN(CC2CCC2)S(C)(=O)=O)cc1)C(F)(F)F
• InChI: InChI=1S/C26H34F3N3O5S3/c1-25(33,26(27,28)29)20-10-12-21(13-11-20)32-15-14-30(40(36,37)24-9-4-3-8-23(24)38)17-22(32)18-31(39(2,34)35)16-19-6-5-7-19/h3-4,8-13,19,22,33,38H,5-7,14-18H2,1-2H3/t22-,25?/m1/s1
• InChIKey: LNCSYYDVBPGBMJ-UFUCKMQHSA-N
• XLogP: 3.69
• TPSA: 98.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-N-[[(2S)-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-(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) is N-(cyclobutylmethyl)-N-[[(2S)-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-(cyclobutylmethyl)-N-[[(2S)-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-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN(CC2CCC2)S(C)(=O)=O)cc1)C(F)(F)F.

What is the InChIKey of N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide?

The InChIKey is LNCSYYDVBPGBMJ-UFUCKMQHSA-N. The full InChI is InChI=1S/C26H34F3N3O5S3/c1-25(33,26(27,28)29)20-10-12-21(13-11-20)32-15-14-30(40(36,37)24-9-4-3-8-23(24)38)17-22(32)18-31(39(2,34)35)16-19-6-5-7-19/h3-4,8-13,19,22,33,38H,5-7,14-18H2,1-2H3/t22-,25?/m1/s1.

What are the key properties of N-(cyclobutylmethyl)-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methyl]methanesulfonamide?

N-(cyclobutylmethyl)-N-[[(2S)-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 621.77 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclobutylmethyl)-N-[[(2S)-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 123624684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).