N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C20H24F2N2O6S2 — CID 46820900

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOc1cc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O6S2/c1-29-19-14-15(4-9-18(19)30-20(21)22)10-11-23-31(25,26)16-5-7-17(8-6-16)32(27,28)24-12-2-3-13-24/h4-9,14,20,23H,2-3,10-13H2,1H3
InChIKeyUOMLABPXNXPGLY-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.60
Rot. Bonds10

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 46820900) has the molecular formula C20H24F2N2O6S2 and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID46820900
Molecular FormulaC20H24F2N2O6S2
Molecular Weight490.55 g/mol
Exact Mass490.10
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOc1cc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O6S2/c1-29-19-14-15(4-9-18(19)30-20(21)22)10-11-23-31(25,26)16-5-7-17(8-6-16)32(27,28)24-12-2-3-13-24/h4-9,14,20,23H,2-3,10-13H2,1H3
InChIKeyUOMLABPXNXPGLY-UHFFFAOYSA-N
XLogP2.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzenesulfonamide
CID 8817900
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]propane-2-sulfonamide
CID 61363039
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-pyrrolidin-1-ylsulfonylaniline
CID 24674203
2-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 30126330
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
1-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]methanesulfonamide
CID 83085287
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
N-[2-(3-methylphenyl)ethyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 3184652

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 46820900) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is COc1cc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is UOMLABPXNXPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O6S2/c1-29-19-14-15(4-9-18(19)30-20(21)22)10-11-23-31(25,26)16-5-7-17(8-6-16)32(27,28)24-12-2-3-13-24/h4-9,14,20,23H,2-3,10-13H2,1H3.
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 46820900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).