2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C25H31ClN4O5S — CID 66815885

About 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815885) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66815885
• Molecular Formula: C25H31ClN4O5S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(NC[C@H](O)CO)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Cl)c1)NC2=O
• InChI: InChI=1S/C25H31ClN4O5S/c1-17-13-21(27-15-22(32)16-31)6-5-18(17)7-12-36(34,35)30-10-8-25(9-11-30)24(33)28-23(29-25)19-3-2-4-20(26)14-19/h2-6,13-14,22,27,31-32H,7-12,15-16H2,1H3,(H,28,29,33)/t22-/m0/s1
• InChIKey: KDZIJXFNKNXZJJ-QFIPXVFZSA-N
• XLogP: 1.70
• TPSA: 131.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815885) is 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(NC[C@H](O)CO)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Cl)c1)NC2=O.

What is the InChIKey of 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is KDZIJXFNKNXZJJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-17-13-21(27-15-22(32)16-31)6-5-18(17)7-12-36(34,35)30-10-8-25(9-11-30)24(33)28-23(29-25)19-3-2-4-20(26)14-19/h2-6,13-14,22,27,31-32H,7-12,15-16H2,1H3,(H,28,29,33)/t22-/m0/s1.

What are the key properties of 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 535.07 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).