N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide

C21H28F3N3O4S2 — CID 162590171

About N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide

N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide (PubChem CID 162590171) has the molecular formula C21H28F3N3O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide
• PubChem CID: 162590171
• Molecular Formula: C21H28F3N3O4S2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide
• SMILES: CC(C[C@@H](CNS(=O)(=O)c1cccs1)Nc1ccc([C@@](C)(O)C(F)(F)F)cc1)NC1COC1
• InChI: InChI=1S/C21H28F3N3O4S2/c1-14(26-18-12-31-13-18)10-17(11-25-33(29,30)19-4-3-9-32-19)27-16-7-5-15(6-8-16)20(2,28)21(22,23)24/h3-9,14,17-18,25-28H,10-13H2,1-2H3/t14?,17-,20+/m0/s1
• InChIKey: CNGUMHWMBAIZIH-HNPWUYFLSA-N
• XLogP: 3.04
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide?

The IUPAC name of N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide (CID 162590171) is N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide is CC(C[C@@H](CNS(=O)(=O)c1cccs1)Nc1ccc([C@@](C)(O)C(F)(F)F)cc1)NC1COC1.

What is the InChIKey of N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide?

The InChIKey is CNGUMHWMBAIZIH-HNPWUYFLSA-N. The full InChI is InChI=1S/C21H28F3N3O4S2/c1-14(26-18-12-31-13-18)10-17(11-25-33(29,30)19-4-3-9-32-19)27-16-7-5-15(6-8-16)20(2,28)21(22,23)24/h3-9,14,17-18,25-28H,10-13H2,1-2H3/t14?,17-,20+/m0/s1.

What are the key properties of N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide?

N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide has a molecular weight of 507.60 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(oxetan-3-ylamino)-2-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pentyl]thiophene-2-sulfonamide is sourced from PubChem (CID 162590171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).