(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide

C30H29F5N6O2S — CID 135257759

About (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide

(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide (PubChem CID 135257759) has the molecular formula C30H29F5N6O2S and a molecular weight of 632.66 g/mol. Its IUPAC name is (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide
• PubChem CID: 135257759
• Molecular Formula: C30H29F5N6O2S
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.20
• IUPAC Name: (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide
• SMILES: [H]/N=C(\N=N\N)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C30H29F5N6O2S/c31-23-24(32)26(34)28(27(35)25(23)33)44(43)41-15-14-22(41)30(42)40(21-12-10-20(11-13-21)29(36)38-39-37)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H3,36,37,38)/t22-,44?/m1/s1
• InChIKey: DEIHAJYLTLBLGJ-BOAYRYIOSA-N
• XLogP: 6.41
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide?

The IUPAC name of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide (CID 135257759) is (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide is [H]/N=C(\N=N\N)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide?

The InChIKey is DEIHAJYLTLBLGJ-BOAYRYIOSA-N. The full InChI is InChI=1S/C30H29F5N6O2S/c31-23-24(32)26(34)28(27(35)25(23)33)44(43)41-15-14-22(41)30(42)40(21-12-10-20(11-13-21)29(36)38-39-37)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H3,36,37,38)/t22-,44?/m1/s1.

What are the key properties of (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide?

(2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide has a molecular weight of 632.66 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4-cyclohexylphenyl)methyl]-N-[4-(N-hydrazinylidenecarbamimidoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfinylazetidine-2-carboxamide is sourced from PubChem (CID 135257759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).