3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide

C28H31N3O7S — CID 23288619

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC#N)cc1OCCO
InChIInChI=1S/C28H31N3O7S/c1-28(2,3)20-9-11-21(12-10-20)39(34,35)31-22-17-19(27(33)30-14-13-29)18-25(37-16-15-32)26(22)38-24-8-6-5-7-23(24)36-4/h5-12,17-18,31-32H,14-16H2,1-4H3,(H,30,33)
InChIKeyDMXAUNQOFWKDJB-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.21
Rot. Bonds11

About 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide

3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide (PubChem CID 23288619) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide
PubChem CID23288619
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC#N)cc1OCCO
InChIInChI=1S/C28H31N3O7S/c1-28(2,3)20-9-11-21(12-10-20)39(34,35)31-22-17-19(27(33)30-14-13-29)18-25(37-16-15-32)26(22)38-24-8-6-5-7-23(24)36-4/h5-12,17-18,31-32H,14-16H2,1-4H3,(H,30,33)
InChIKeyDMXAUNQOFWKDJB-UHFFFAOYSA-N
XLogP4.21
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
CID 23288704
3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-phenylbenzamide
CID 23288582
3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 23288590
CID 67849083
CID 67849083
4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 19595030
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
4-tert-butyl-N-[5-(3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-(3-oxo-4-pyridin-2-ylbutoxy)phenyl]benzenesulfonamide
CID 157406254
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
Bosentan potassium
CID 66744754
4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
CID 44629287
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide (CID 23288619) is 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC#N)cc1OCCO.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide?
The InChIKey is DMXAUNQOFWKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-28(2,3)20-9-11-21(12-10-20)39(34,35)31-22-17-19(27(33)30-14-13-29)18-25(37-16-15-32)26(22)38-24-8-6-5-7-23(24)36-4/h5-12,17-18,31-32H,14-16H2,1-4H3,(H,30,33).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide?
3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide has a molecular weight of 553.64 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzamide is sourced from PubChem (CID 23288619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).