N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide

C30H28FNO5S2 — CID 175394247

IUPACN-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide
SMILESCC(C)(F)C(CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H28FNO5S2/c1-30(2,31)28(29(33)25-20-18-24(19-21-25)23-12-6-3-7-13-23)22-32(38(34,35)26-14-8-4-9-15-26)39(36,37)27-16-10-5-11-17-27/h3-21,28H,22H2,1-2H3
InChIKeyHONXVNLHQZPRIO-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.98
Rot. Bonds10

About N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide (PubChem CID 175394247) has the molecular formula C30H28FNO5S2 and a molecular weight of 565.69 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide
PubChem CID175394247
Molecular FormulaC30H28FNO5S2
Molecular Weight565.69 g/mol
Exact Mass565.14
IUPAC NameN-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide
SMILESCC(C)(F)C(CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H28FNO5S2/c1-30(2,31)28(29(33)25-20-18-24(19-21-25)23-12-6-3-7-13-23)22-32(38(34,35)26-14-8-4-9-15-26)39(36,37)27-16-10-5-11-17-27/h3-21,28H,22H2,1-2H3
InChIKeyHONXVNLHQZPRIO-UHFFFAOYSA-N
XLogP5.98
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide
CID 175141161
1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
CID 175394402
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene
CID 175137368
2-ethylsulfonyl-3-hydroxy-1-(4-phenylphenyl)propan-1-one
CID 102549966
2-iodo-2-methylsulfonyl-1-(4-phenylphenyl)ethanone
CID 102549568
N-[(4-acetylphenyl)methyl]-N-(benzenesulfonyl)benzenesulfonamide
CID 135065997
N-(benzenesulfonyl)-N-phenacylbenzenesulfonamide
CID 138760798
2-(dimethylamino)-2-methyl-1-(4-phenylphenyl)butan-1-one
CID 79057003
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)benzenesulfonamide
CID 58597535

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide (CID 175394247) is N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide is CC(C)(F)C(CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide?
The InChIKey is HONXVNLHQZPRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO5S2/c1-30(2,31)28(29(33)25-20-18-24(19-21-25)23-12-6-3-7-13-23)22-32(38(34,35)26-14-8-4-9-15-26)39(36,37)27-16-10-5-11-17-27/h3-21,28H,22H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide has a molecular weight of 565.69 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide is sourced from PubChem (CID 175394247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).