2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide

C19H22N4O3S2 — CID 21232515

IUPAC2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
SMILESCCC(Sc1nc(C(C)C)ccc1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H22N4O3S2/c1-4-17(27-19-13(11-20)5-10-16(23-19)12(2)3)18(24)22-14-6-8-15(9-7-14)28(21,25)26/h5-10,12,17H,4H2,1-3H3,(H,22,24)(H2,21,25,26)
InChIKeyJREHPNCINDUGHB-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.23
Rot. Bonds7

About 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 21232515) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
PubChem CID21232515
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide
SMILESCCC(Sc1nc(C(C)C)ccc1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H22N4O3S2/c1-4-17(27-19-13(11-20)5-10-16(23-19)12(2)3)18(24)22-14-6-8-15(9-7-14)28(21,25)26/h5-10,12,17H,4H2,1-3H3,(H,22,24)(H2,21,25,26)
InChIKeyJREHPNCINDUGHB-UHFFFAOYSA-N
XLogP3.23
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 25038454
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25044931
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
N-(4-acetamidophenyl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanamide
CID 23998194
2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide
CID 25036432
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide
CID 25039769
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25049539
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-pyridin-4-ylbutanamide
CID 23830325
2-(1-carbazol-9-yl-1-oxobutan-2-yl)sulfanyl-6-propan-2-ylpyridine-3-carbonitrile
CID 23913750
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25037088
2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998162
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25034847

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide (CID 21232515) is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide is CCC(Sc1nc(C(C)C)ccc1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is JREHPNCINDUGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-4-17(27-19-13(11-20)5-10-16(23-19)12(2)3)18(24)22-14-6-8-15(9-7-14)28(21,25)26/h5-10,12,17H,4H2,1-3H3,(H,22,24)(H2,21,25,26).
What are the key properties of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide?
2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 418.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 21232515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).