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

C22H26N2O3S — CID 70939893

IUPACN-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc(-c2ccco2)c1C
InChIInChI=1S/C22H26N2O3S/c1-15(2)28(25,26)24-19-9-7-18(8-10-19)14-23-21-12-11-20(16(3)17(21)4)22-6-5-13-27-22/h5-13,15,23-24H,14H2,1-4H3
InChIKeyKMGOCSFJEKWMHV-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.33
Rot. Bonds7

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

N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 70939893) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide
PubChem CID70939893
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc(-c2ccco2)c1C
InChIInChI=1S/C22H26N2O3S/c1-15(2)28(25,26)24-19-9-7-18(8-10-19)14-23-21-12-11-20(16(3)17(21)4)22-6-5-13-27-22/h5-13,15,23-24H,14H2,1-4H3
InChIKeyKMGOCSFJEKWMHV-UHFFFAOYSA-N
XLogP5.33
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.33
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]propane-2-sulfonamide?
The IUPAC name of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide (CID 70939893) is N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide is Cc1c(NCc2ccc(NS(=O)(=O)C(C)C)cc2)ccc(-c2ccco2)c1C.
What is the InChIKey of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is KMGOCSFJEKWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)28(25,26)24-19-9-7-18(8-10-19)14-23-21-12-11-20(16(3)17(21)4)22-6-5-13-27-22/h5-13,15,23-24H,14H2,1-4H3.
What are the key properties of N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide?
N-[4-[[4-(furan-2-yl)-2,3-dimethylanilino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 5.33, 7 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]propane-2-sulfonamide is sourced from PubChem (CID 70939893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).