2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide

C30H30Cl2FN3O5S — CID 59763445

IUPAC2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C(CCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H30Cl2FN3O5S/c1-42(39,40)22-6-2-19(3-7-22)18-34-28(37)23(20-4-8-25(31)26(32)16-20)10-13-36-14-11-30(12-15-36)24-17-21(33)5-9-27(24)35-29(38)41-30/h2-9,16-17,23H,10-15,18H2,1H3,(H,34,37)(H,35,38)
InChIKeyCQMMDSGEYOHMIJ-UHFFFAOYSA-N
MW634.56 g/mol
LogP5.88
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide (PubChem CID 59763445) has the molecular formula C30H30Cl2FN3O5S and a molecular weight of 634.56 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
PubChem CID59763445
Molecular FormulaC30H30Cl2FN3O5S
Molecular Weight634.56 g/mol
Exact Mass633.13
IUPAC Name2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C(CCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H30Cl2FN3O5S/c1-42(39,40)22-6-2-19(3-7-22)18-34-28(37)23(20-4-8-25(31)26(32)16-20)10-13-36-14-11-30(12-15-36)24-17-21(33)5-9-27(24)35-29(38)41-30/h2-9,16-17,23H,10-15,18H2,1H3,(H,34,37)(H,35,38)
InChIKeyCQMMDSGEYOHMIJ-UHFFFAOYSA-N
XLogP5.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 25175524
2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763415
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide
CID 59763387
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 25175362
methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
CID 59763404
N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
CID 91317392
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 59763424
N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
CID 91503840
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide
CID 25175986
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 90786562
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 69274682
2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 25176469

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide (CID 59763445) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide is CS(=O)(=O)c1ccc(CNC(=O)C(CCN2CCC3(CC2)OC(=O)Nc2ccc(F)cc23)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The InChIKey is CQMMDSGEYOHMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O5S/c1-42(39,40)22-6-2-19(3-7-22)18-34-28(37)23(20-4-8-25(31)26(32)16-20)10-13-36-14-11-30(12-15-36)24-17-21(33)5-9-27(24)35-29(38)41-30/h2-9,16-17,23H,10-15,18H2,1H3,(H,34,37)(H,35,38).
What are the key properties of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide has a molecular weight of 634.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 59763445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).