4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide

C20H26N2O5S2 — CID 1176367

IUPAC4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide
SMILESCCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-4-27-18-9-5-16(6-10-18)15-22(17-7-8-17)29(25,26)20-13-11-19(12-14-20)28(23,24)21(2)3/h5-6,9-14,17H,4,7-8,15H2,1-3H3
InChIKeyLFEPJDJJBGQIMB-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.69
Rot. Bonds9

About 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide

4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 1176367) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide
PubChem CID1176367
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide
SMILESCCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-4-27-18-9-5-16(6-10-18)15-22(17-7-8-17)29(25,26)20-13-11-19(12-14-20)28(23,24)21(2)3/h5-6,9-14,17H,4,7-8,15H2,1-3H3
InChIKeyLFEPJDJJBGQIMB-UHFFFAOYSA-N
XLogP2.69
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide (CID 1176367) is 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide is CCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is LFEPJDJJBGQIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-4-27-18-9-5-16(6-10-18)15-22(17-7-8-17)29(25,26)20-13-11-19(12-14-20)28(23,24)21(2)3/h5-6,9-14,17H,4,7-8,15H2,1-3H3.
What are the key properties of 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide?
4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 438.57 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 1176367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).