5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide

C33H35FN2O4S — CID 158499051

IUPAC5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide
SMILESCOc1ccc(-c2ccccc2F)cc1S(=O)(=O)Cc1cccc(CCCNC(=O)c2cc(N(C)C)ccc2C)c1
InChIInChI=1S/C33H35FN2O4S/c1-23-14-16-27(36(2)3)21-29(23)33(37)35-18-8-11-24-9-7-10-25(19-24)22-41(38,39)32-20-26(15-17-31(32)40-4)28-12-5-6-13-30(28)34/h5-7,9-10,12-17,19-21H,8,11,18,22H2,1-4H3,(H,35,37)
InChIKeyHJQUSRKMGCZJJK-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.21
Rot. Bonds11

About 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide

5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide (PubChem CID 158499051) has the molecular formula C33H35FN2O4S and a molecular weight of 574.72 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide
PubChem CID158499051
Molecular FormulaC33H35FN2O4S
Molecular Weight574.72 g/mol
Exact Mass574.23
IUPAC Name5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide
SMILESCOc1ccc(-c2ccccc2F)cc1S(=O)(=O)Cc1cccc(CCCNC(=O)c2cc(N(C)C)ccc2C)c1
InChIInChI=1S/C33H35FN2O4S/c1-23-14-16-27(36(2)3)21-29(23)33(37)35-18-8-11-24-9-7-10-25(19-24)22-41(38,39)32-20-26(15-17-31(32)40-4)28-12-5-6-13-30(28)34/h5-7,9-10,12-17,19-21H,8,11,18,22H2,1-4H3,(H,35,37)
InChIKeyHJQUSRKMGCZJJK-UHFFFAOYSA-N
XLogP6.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine
CID 158883978
3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide
CID 158738608
3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
5-chloro-2-methoxy-N-[3-(3-propan-2-yloxyphenyl)propyl]benzamide
CID 100529695
2-methoxy-N-(3-phenylpropyl)-5-sulfamoylbenzamide
CID 4796456
5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide
CID 54067863
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 26775783
5-chloro-N-[3-(2-chlorophenyl)propyl]-2-methoxybenzamide
CID 100529406
3-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 25335787
4-methoxy-N-[3-(3-methoxyphenyl)propyl]-2-methyl-5-propan-2-ylbenzamide
CID 100715842
2-fluoro-4-methoxy-N-(3-phenylpropyl)benzamide
CID 17408402

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide?
The IUPAC name of 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide (CID 158499051) is 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide.
What is the SMILES notation for 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide?
The canonical SMILES for 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide is COc1ccc(-c2ccccc2F)cc1S(=O)(=O)Cc1cccc(CCCNC(=O)c2cc(N(C)C)ccc2C)c1.
What is the InChIKey of 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide?
The InChIKey is HJQUSRKMGCZJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O4S/c1-23-14-16-27(36(2)3)21-29(23)33(37)35-18-8-11-24-9-7-10-25(19-24)22-41(38,39)32-20-26(15-17-31(32)40-4)28-12-5-6-13-30(28)34/h5-7,9-10,12-17,19-21H,8,11,18,22H2,1-4H3,(H,35,37).
What are the key properties of 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide?
5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide has a molecular weight of 574.72 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide is sourced from PubChem (CID 158499051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).