N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide

C24H23F2N3O6S — CID 54767138

IUPACN-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide
SMILESCOc1cc(CCC(=O)NCc2ccc(F)c(F)c2)ccc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C24H23F2N3O6S/c1-15-11-18(29(31)32)6-8-21(15)28-36(33,34)23-9-4-16(13-22(23)35-2)5-10-24(30)27-14-17-3-7-19(25)20(26)12-17/h3-4,6-9,11-13,28H,5,10,14H2,1-2H3,(H,27,30)
InChIKeyQMOHLRABNUKYKH-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.24
Rot. Bonds10

About N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide

N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide (PubChem CID 54767138) has the molecular formula C24H23F2N3O6S and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide
PubChem CID54767138
Molecular FormulaC24H23F2N3O6S
Molecular Weight519.53 g/mol
Exact Mass519.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide
SMILESCOc1cc(CCC(=O)NCc2ccc(F)c(F)c2)ccc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C24H23F2N3O6S/c1-15-11-18(29(31)32)6-8-21(15)28-36(33,34)23-9-4-16(13-22(23)35-2)5-10-24(30)27-14-17-3-7-19(25)20(26)12-17/h3-4,6-9,11-13,28H,5,10,14H2,1-2H3,(H,27,30)
InChIKeyQMOHLRABNUKYKH-UHFFFAOYSA-N
XLogP4.24
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide
CID 54766832
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-methoxy-4-nitrophenoxy)acetamide
CID 60619500
N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60533112
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2-fluoro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 60640802
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 41161682

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide (CID 54767138) is N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide is COc1cc(CCC(=O)NCc2ccc(F)c(F)c2)ccc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is QMOHLRABNUKYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O6S/c1-15-11-18(29(31)32)6-8-21(15)28-36(33,34)23-9-4-16(13-22(23)35-2)5-10-24(30)27-14-17-3-7-19(25)20(26)12-17/h3-4,6-9,11-13,28H,5,10,14H2,1-2H3,(H,27,30).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide?
N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 519.53 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-[3-methoxy-4-[(2-methyl-4-nitrophenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 54767138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).