N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide

C23H28N2O3S — CID 70939387

IUPACN-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc(-c2ccco2)c1C
InChIInChI=1S/C23H28N2O3S/c1-16-17(2)21(13-12-20(16)22-7-6-14-28-22)24-15-18-8-10-19(11-9-18)25-29(26,27)23(3,4)5/h6-14,24-25H,15H2,1-5H3
InChIKeyWYKIIGWFJYMUTP-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.72
Rot. Bonds6

About N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939387) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID70939387
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc(-c2ccco2)c1C
InChIInChI=1S/C23H28N2O3S/c1-16-17(2)21(13-12-20(16)22-7-6-14-28-22)24-15-18-8-10-19(11-9-18)25-29(26,27)23(3,4)5/h6-14,24-25H,15H2,1-5H3
InChIKeyWYKIIGWFJYMUTP-UHFFFAOYSA-N
XLogP5.72
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 70939387) is N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide is Cc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc(-c2ccco2)c1C.
What is the InChIKey of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is WYKIIGWFJYMUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-16-17(2)21(13-12-20(16)22-7-6-14-28-22)24-15-18-8-10-19(11-9-18)25-29(26,27)23(3,4)5/h6-14,24-25H,15H2,1-5H3.
What are the key properties of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 412.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).