N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane

C34H32N6O4S2 — CID 161244781

About N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane

N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane (PubChem CID 161244781) has the molecular formula C34H32N6O4S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
• PubChem CID: 161244781
• Molecular Formula: C34H32N6O4S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.19
• IUPAC Name: N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
• SMILES: Cc1c(Oc2ccccc2)cccc1N1C(=O)Nc2c(C(=O)N[C@H]3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)sc3nccc1c23.S
• InChI: InChI=1S/C34H30N6O4S.H2S/c1-20-25(10-5-11-27(20)44-24-8-3-2-4-9-24)40-26-14-15-36-32-28(26)29(38-34(40)43)30(45-32)31(41)37-23-7-6-16-39(19-23)33(42)22(18-35)17-21-12-13-21;/h2-5,8-11,14-15,17,21,23H,6-7,12-13,16,19H2,1H3,(H,37,41)(H,38,43);1H2/b22-17+;/t23-;/m0./s1
• InChIKey: VAMISKIGMHDPSS-KCQBHVNVSA-N
• XLogP: 6.77
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?

The IUPAC name of N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane (CID 161244781) is N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane.

What is the SMILES notation for N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?

The canonical SMILES for N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane is Cc1c(Oc2ccccc2)cccc1N1C(=O)Nc2c(C(=O)N[C@H]3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)sc3nccc1c23.S.

What is the InChIKey of N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?

The InChIKey is VAMISKIGMHDPSS-KCQBHVNVSA-N. The full InChI is InChI=1S/C34H30N6O4S.H2S/c1-20-25(10-5-11-27(20)44-24-8-3-2-4-9-24)40-26-14-15-36-32-28(26)29(38-34(40)43)30(45-32)31(41)37-23-7-6-16-39(19-23)33(42)22(18-35)17-21-12-13-21;/h2-5,8-11,14-15,17,21,23H,6-7,12-13,16,19H2,1H3,(H,37,41)(H,38,43);1H2/b22-17+;/t23-;/m0./s1.

What are the key properties of N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?

N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane has a molecular weight of 652.80 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-(2-methyl-3-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane is sourced from PubChem (CID 161244781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).