N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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

C28H31N5O3S3 — CID 160842077

About N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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 160842077) has the molecular formula C28H31N5O3S3 and a molecular weight of 581.79 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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: 160842077
• Molecular Formula: C28H31N5O3S3
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@H]3CCCC[C@@H]3N)sc3nccc1c23.S.S
• InChI: InChI=1S/C28H27N5O3S.2H2S/c1-16-15-18(36-17-7-3-2-4-8-17)11-12-21(16)33-22-13-14-30-27-23(22)24(32-28(33)35)25(37-27)26(34)31-20-10-6-5-9-19(20)29;;/h2-4,7-8,11-15,19-20H,5-6,9-10,29H2,1H3,(H,31,34)(H,32,35);2*1H2/t19-,20-;;/m0../s1
• InChIKey: SIDUVGYYVVTOFQ-TULUPMBKSA-N
• XLogP: 6.31
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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 160842077) is N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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 Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@H]3CCCC[C@@H]3N)sc3nccc1c23.S.S.

What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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 SIDUVGYYVVTOFQ-TULUPMBKSA-N. The full InChI is InChI=1S/C28H27N5O3S.2H2S/c1-16-15-18(36-17-7-3-2-4-8-17)11-12-21(16)33-22-13-14-30-27-23(22)24(32-28(33)35)25(37-27)26(34)31-20-10-6-5-9-19(20)29;;/h2-4,7-8,11-15,19-20H,5-6,9-10,29H2,1H3,(H,31,34)(H,32,35);2*1H2/t19-,20-;;/m0../s1.

What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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 581.79 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-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 160842077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).