N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide

C23H26FNO5S2 — CID 177402757

IUPACN-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide
SMILESCCCCN(c1oc(CS(=O)(=O)c2ccccc2)c(C)c1-c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C23H26FNO5S2/c1-4-5-15-25(31(3,26)27)23-22(18-11-13-19(24)14-12-18)17(2)21(30-23)16-32(28,29)20-9-7-6-8-10-20/h6-14H,4-5,15-16H2,1-3H3
InChIKeyHWDMKXJZQDODPF-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.93
Rot. Bonds9

About N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide

N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide (PubChem CID 177402757) has the molecular formula C23H26FNO5S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide
PubChem CID177402757
Molecular FormulaC23H26FNO5S2
Molecular Weight479.60 g/mol
Exact Mass479.12
IUPAC NameN-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide
SMILESCCCCN(c1oc(CS(=O)(=O)c2ccccc2)c(C)c1-c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C23H26FNO5S2/c1-4-5-15-25(31(3,26)27)23-22(18-11-13-19(24)14-12-18)17(2)21(30-23)16-32(28,29)20-9-7-6-8-10-20/h6-14H,4-5,15-16H2,1-3H3
InChIKeyHWDMKXJZQDODPF-UHFFFAOYSA-N
XLogP4.93
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide?
The IUPAC name of N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide (CID 177402757) is N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide.
What is the SMILES notation for N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide?
The canonical SMILES for N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide is CCCCN(c1oc(CS(=O)(=O)c2ccccc2)c(C)c1-c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide?
The InChIKey is HWDMKXJZQDODPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5S2/c1-4-5-15-25(31(3,26)27)23-22(18-11-13-19(24)14-12-18)17(2)21(30-23)16-32(28,29)20-9-7-6-8-10-20/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide?
N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonylmethyl)-3-(4-fluorophenyl)-4-methylfuran-2-yl]-N-butylmethanesulfonamide is sourced from PubChem (CID 177402757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).