N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide

C21H25F2NO2S — CID 11749731

IUPACN-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)C(CC(C)c2ccccc2)=C(F)F)cc1
InChIInChI=1S/C21H25F2NO2S/c1-15-9-11-19(12-10-15)27(25,26)24-14-17(3)20(21(22)23)13-16(2)18-7-5-4-6-8-18/h4-12,16-17,24H,13-14H2,1-3H3
InChIKeyUUSBSVMVPJCTCU-UHFFFAOYSA-N
MW393.50 g/mol
LogP5.25
Rot. Bonds8

About N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide

N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide (PubChem CID 11749731) has the molecular formula C21H25F2NO2S and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide
PubChem CID11749731
Molecular FormulaC21H25F2NO2S
Molecular Weight393.50 g/mol
Exact Mass393.16
IUPAC NameN-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)C(CC(C)c2ccccc2)=C(F)F)cc1
InChIInChI=1S/C21H25F2NO2S/c1-15-9-11-19(12-10-15)27(25,26)24-14-17(3)20(21(22)23)13-16(2)18-7-5-4-6-8-18/h4-12,16-17,24H,13-14H2,1-3H3
InChIKeyUUSBSVMVPJCTCU-UHFFFAOYSA-N
XLogP5.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide (CID 11749731) is N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)C(CC(C)c2ccccc2)=C(F)F)cc1.
What is the InChIKey of N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide?
The InChIKey is UUSBSVMVPJCTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO2S/c1-15-9-11-19(12-10-15)27(25,26)24-14-17(3)20(21(22)23)13-16(2)18-7-5-4-6-8-18/h4-12,16-17,24H,13-14H2,1-3H3.
What are the key properties of N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide?
N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide has a molecular weight of 393.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethylidene)-2-methyl-5-phenylhexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11749731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).