(12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane

C32H40ClF2N5O2S3 — CID 165050255

About (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane

(12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane (PubChem CID 165050255) has the molecular formula C32H40ClF2N5O2S3 and a molecular weight of 696.36 g/mol. Its IUPAC name is (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane.

Molecular Properties

• Compound Name: (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane
• PubChem CID: 165050255
• Molecular Formula: C32H40ClF2N5O2S3
• Molecular Weight: 696.36 g/mol
• Exact Mass: 695.20
• IUPAC Name: (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1.S.S
• InChI: InChI=1S/C32H36ClF2N5O2S.2H2S/c1-4-27(41)38-12-13-39(19(3)17-38)31-24-16-25(33)28(23-7-6-21(34)15-26(23)35)30-29(24)40(32(42)36-31)22(18-43-30)14-20-8-10-37(5-2)11-9-20;;/h4,6-7,15-16,19-20,22H,1,5,8-14,17-18H2,2-3H3;2*1H2/t19-,22-;;/m0../s1
• InChIKey: PNZCWDVJGVDPER-VVJLZRNGSA-N
• XLogP: 6.21
• TPSA: 61.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.36
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane?

The IUPAC name of (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane (CID 165050255) is (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane.

What is the SMILES notation for (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane?

The canonical SMILES for (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SC[C@@H]3CC2CCN(CC)CC2)[C@@H](C)C1.S.S.

What is the InChIKey of (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane?

The InChIKey is PNZCWDVJGVDPER-VVJLZRNGSA-N. The full InChI is InChI=1S/C32H36ClF2N5O2S.2H2S/c1-4-27(41)38-12-13-39(19(3)17-38)31-24-16-25(33)28(23-7-6-21(34)15-26(23)35)30-29(24)40(32(42)36-31)22(18-43-30)14-20-8-10-37(5-2)11-9-20;;/h4,6-7,15-16,19-20,22H,1,5,8-14,17-18H2,2-3H3;2*1H2/t19-,22-;;/m0../s1.

What are the key properties of (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane?

(12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane has a molecular weight of 696.36 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-8-(2,4-difluorophenyl)-12-[(1-ethylpiperidin-4-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;sulfane is sourced from PubChem (CID 165050255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).