N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

C29H27F2N5O4S — CID 2356901

About N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2356901) has the molecular formula C29H27F2N5O4S and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 2356901
• Molecular Formula: C29H27F2N5O4S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
• InChI: InChI=1S/C29H27F2N5O4S/c30-29(31)40-25-14-12-21(13-15-25)27-23(20-36(34-27)24-9-3-1-4-10-24)19-32-33-28(37)22-8-7-11-26(18-22)41(38,39)35-16-5-2-6-17-35/h1,3-4,7-15,18-20,29H,2,5-6,16-17H2,(H,33,37)
• InChIKey: DVSULVNTCNMPOQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (CID 2356901) is N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1.

What is the InChIKey of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?

The InChIKey is DVSULVNTCNMPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4S/c30-29(31)40-25-14-12-21(13-15-25)27-23(20-36(34-27)24-9-3-1-4-10-24)19-32-33-28(37)22-8-7-11-26(18-22)41(38,39)35-16-5-2-6-17-35/h1,3-4,7-15,18-20,29H,2,5-6,16-17H2,(H,33,37).

What are the key properties of N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?

N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 579.63 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2356901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).