3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide

C25H28F2N4O3S — CID 171512932

IUPAC3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide
SMILES[H]N=S(=O)(Nc1ccccc1)c1cc(C(=O)NCC(F)F)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C25H28F2N4O3S/c1-2-3-14-29-21-15-18(25(32)30-17-23(26)27)16-22(24(21)34-20-12-8-5-9-13-20)35(28,33)31-19-10-6-4-7-11-19/h4-13,15-16,23,29H,2-3,14,17H2,1H3,(H,30,32)(H2,28,31,33)
InChIKeyBQQUJHIBEOPYID-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.12
Rot. Bonds12

About 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide

3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide (PubChem CID 171512932) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide.

Molecular Properties

Compound Name3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide
PubChem CID171512932
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide
SMILES[H]N=S(=O)(Nc1ccccc1)c1cc(C(=O)NCC(F)F)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C25H28F2N4O3S/c1-2-3-14-29-21-15-18(25(32)30-17-23(26)27)16-22(24(21)34-20-12-8-5-9-13-20)35(28,33)31-19-10-6-4-7-11-19/h4-13,15-16,23,29H,2-3,14,17H2,1H3,(H,30,32)(H2,28,31,33)
InChIKeyBQQUJHIBEOPYID-UHFFFAOYSA-N
XLogP6.12
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide?
The IUPAC name of 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide (CID 171512932) is 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide.
What is the SMILES notation for 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide?
The canonical SMILES for 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide is [H]N=S(=O)(Nc1ccccc1)c1cc(C(=O)NCC(F)F)cc(NCCCC)c1Oc1ccccc1.
What is the InChIKey of 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide?
The InChIKey is BQQUJHIBEOPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-2-3-14-29-21-15-18(25(32)30-17-23(26)27)16-22(24(21)34-20-12-8-5-9-13-20)35(28,33)31-19-10-6-4-7-11-19/h4-13,15-16,23,29H,2-3,14,17H2,1H3,(H,30,32)(H2,28,31,33).
What are the key properties of 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide?
3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide has a molecular weight of 502.59 g/mol, XLogP of 6.12, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinosulfonimidoyl)-5-(butylamino)-N-(2,2-difluoroethyl)-4-phenoxybenzamide is sourced from PubChem (CID 171512932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).