hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate

C20H27NO7S2 — CID 175554667

IUPAChexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H27NO7S2/c1-4-5-6-7-14-28-30(24,25)20-13-10-17(27-3)15-19(20)21-29(22,23)18-11-8-16(26-2)9-12-18/h8-13,15,21H,4-7,14H2,1-3H3
InChIKeyDVCRGLZFUPQHBW-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.79
Rot. Bonds12

About hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate

hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate (PubChem CID 175554667) has the molecular formula C20H27NO7S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate.

Molecular Properties

Compound Namehexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate
PubChem CID175554667
Molecular FormulaC20H27NO7S2
Molecular Weight457.57 g/mol
Exact Mass457.12
IUPAC Namehexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H27NO7S2/c1-4-5-6-7-14-28-30(24,25)20-13-10-17(27-3)15-19(20)21-29(22,23)18-11-8-16(26-2)9-12-18/h8-13,15,21H,4-7,14H2,1-3H3
InChIKeyDVCRGLZFUPQHBW-UHFFFAOYSA-N
XLogP3.79
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(5-methoxy-2-methylphenyl)benzenesulfonamide
CID 4564561
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
N-(5-methoxy-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5146130
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
CID 162312905
CID 162312905
CID 173257865
CID 173257865
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
CID 139638858

Frequently Asked Questions

What is the IUPAC name of hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate?
The IUPAC name of hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate (CID 175554667) is hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate.
What is the SMILES notation for hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate?
The canonical SMILES for hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate is CCCCCCOS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate?
The InChIKey is DVCRGLZFUPQHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S2/c1-4-5-6-7-14-28-30(24,25)20-13-10-17(27-3)15-19(20)21-29(22,23)18-11-8-16(26-2)9-12-18/h8-13,15,21H,4-7,14H2,1-3H3.
What are the key properties of hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate?
hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate has a molecular weight of 457.57 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methoxy-2-[(4-methoxyphenyl)sulfonylamino]benzenesulfonate is sourced from PubChem (CID 175554667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).