6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide

C26H26N4O4S — CID 137447562

IUPAC6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1c(C#N)ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)N(C=O)Cc1ccccn1
InChIInChI=1S/C26H26N4O4S/c1-18-19(15-27)8-13-23(24(18)25(32)30(17-31)16-21-7-5-6-14-28-21)29-35(33,34)22-11-9-20(10-12-22)26(2,3)4/h5-14,17,29H,16H2,1-4H3
InChIKeyHKIKAZDGKFXLMO-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.16
Rot. Bonds7

About 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide

6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 137447562) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID137447562
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1c(C#N)ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)N(C=O)Cc1ccccn1
InChIInChI=1S/C26H26N4O4S/c1-18-19(15-27)8-13-23(24(18)25(32)30(17-31)16-21-7-5-6-14-28-21)29-35(33,34)22-11-9-20(10-12-22)26(2,3)4/h5-14,17,29H,16H2,1-4H3
InChIKeyHKIKAZDGKFXLMO-UHFFFAOYSA-N
XLogP4.16
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-2-methyl-6-(pyridin-2-ylsulfonylamino)benzoic acid
CID 68982273
4-tert-butyl-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724675
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
2-[(4-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 2973231
4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide
CID 146721651
4-[(4-cyanophenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 109060862
4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118204692
6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-N-formyl-2-methyl-N-(4-methyl-2-oxo-1H-pyridin-3-yl)benzamide
CID 137447581
1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101747
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 55729837
4-(tert-butylsulfamoyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 31528348
N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 20850239

Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide (CID 137447562) is 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide is Cc1c(C#N)ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)N(C=O)Cc1ccccn1.
What is the InChIKey of 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is HKIKAZDGKFXLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-18-19(15-27)8-13-23(24(18)25(32)30(17-31)16-21-7-5-6-14-28-21)29-35(33,34)22-11-9-20(10-12-22)26(2,3)4/h5-14,17,29H,16H2,1-4H3.
What are the key properties of 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide?
6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 490.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 137447562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).