N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide

C31H31F2NO6S2 — CID 160935318

IUPACN-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1
InChIInChI=1S/C31H31F2NO6S2/c1-20-14-21(2)30(22(3)15-20)42(38,39)34(18-27-12-13-29(40-27)31(32)33)17-24-8-10-25(11-9-24)26-6-5-7-28(16-26)41(36,37)19-23(4)35/h5-16,31H,17-19H2,1-4H3
InChIKeyQJXKIDGVDHUCBU-UHFFFAOYSA-N
MW615.72 g/mol
LogP6.56
Rot. Bonds11

About N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide

N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 160935318) has the molecular formula C31H31F2NO6S2 and a molecular weight of 615.72 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID160935318
Molecular FormulaC31H31F2NO6S2
Molecular Weight615.72 g/mol
Exact Mass615.16
IUPAC NameN-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1
InChIInChI=1S/C31H31F2NO6S2/c1-20-14-21(2)30(22(3)15-20)42(38,39)34(18-27-12-13-29(40-27)31(32)33)17-24-8-10-25(11-9-24)26-6-5-7-28(16-26)41(36,37)19-23(4)35/h5-16,31H,17-19H2,1-4H3
InChIKeyQJXKIDGVDHUCBU-UHFFFAOYSA-N
XLogP6.56
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 160552828
N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
CID 159662840
N-[[4-[3-fluoro-4-(hydroxymethyl)-5-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 161487646
2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
CID 123973171
3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 146498833
N'-amino-N-imino-2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylethanimidamide
CID 172973340
2,4,6-trimethyl-N-[[4-[3-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 146472006
N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide;N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide;2,4,6-trimethyl-N-[[4-[3-(2-methyl-3-oxobutan-2-yl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide;2,4,6-trimethyl-N-[[4-[3-(3-oxobutan-2-yl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 160552824
2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
CID 146498758
2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 142450867
2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid
CID 146498867
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide (CID 160935318) is N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide is CC(=O)CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1.
What is the InChIKey of N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is QJXKIDGVDHUCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2NO6S2/c1-20-14-21(2)30(22(3)15-20)42(38,39)34(18-27-12-13-29(40-27)31(32)33)17-24-8-10-25(11-9-24)26-6-5-7-28(16-26)41(36,37)19-23(4)35/h5-16,31H,17-19H2,1-4H3.
What are the key properties of N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide?
N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 615.72 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 160935318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).