4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide

C17H20N2O5S2 — CID 1429251

IUPAC4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-24-15-6-2-13(3-7-15)12-18-25(20,21)16-8-10-17(11-9-16)26(22,23)19-14-4-5-14/h2-3,6-11,14,18-19H,4-5,12H2,1H3
InChIKeyAAVOBKMWZQLOGX-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.61
Rot. Bonds8

About 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide

4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 1429251) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
PubChem CID1429251
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-24-15-6-2-13(3-7-15)12-18-25(20,21)16-8-10-17(11-9-16)26(22,23)19-14-4-5-14/h2-3,6-11,14,18-19H,4-5,12H2,1H3
InChIKeyAAVOBKMWZQLOGX-UHFFFAOYSA-N
XLogP1.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide (CID 1429251) is 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1.
What is the InChIKey of 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is AAVOBKMWZQLOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-24-15-6-2-13(3-7-15)12-18-25(20,21)16-8-10-17(11-9-16)26(22,23)19-14-4-5-14/h2-3,6-11,14,18-19H,4-5,12H2,1H3.
What are the key properties of 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide?
4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 396.49 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-1-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1429251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).