2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine

C22H31N5O6S2 — CID 89113549

About 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine

2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine (PubChem CID 89113549) has the molecular formula C22H31N5O6S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
• PubChem CID: 89113549
• Molecular Formula: C22H31N5O6S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
• SMILES: COc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)sc2C(=O)C(=O)[C@H](CCCN=C(N)N)NO)cc1
• InChI: InChI=1S/C22H31N5O6S2/c1-22(2,3)17-12-16(27-35(31,32)14-9-7-13(33-4)8-10-14)20(34-17)19(29)18(28)15(26-30)6-5-11-25-21(23)24/h7-10,12,15,26-27,30H,5-6,11H2,1-4H3,(H4,23,24,25)/t15-/m0/s1
• InChIKey: CEQCFKXLWGMKDB-HNNXBMFYSA-N
• XLogP: 2.01
• TPSA: 186.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?

The IUPAC name of 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine (CID 89113549) is 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine.

What is the SMILES notation for 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?

The canonical SMILES for 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine is COc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)sc2C(=O)C(=O)[C@H](CCCN=C(N)N)NO)cc1.

What is the InChIKey of 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?

The InChIKey is CEQCFKXLWGMKDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N5O6S2/c1-22(2,3)17-12-16(27-35(31,32)14-9-7-13(33-4)8-10-14)20(34-17)19(29)18(28)15(26-30)6-5-11-25-21(23)24/h7-10,12,15,26-27,30H,5-6,11H2,1-4H3,(H4,23,24,25)/t15-/m0/s1.

What are the key properties of 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine?

2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine has a molecular weight of 525.65 g/mol, XLogP of 2.01, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine is sourced from PubChem (CID 89113549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).