3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

C20H22N4O3S2 — CID 42770101

IUPAC3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Nc2nnc(-c3ccccc3)s2)C(C)C)cc1
InChIInChI=1S/C20H22N4O3S2/c1-13(2)17(24-29(26,27)16-11-9-14(3)10-12-16)18(25)21-20-23-22-19(28-20)15-7-5-4-6-8-15/h4-13,17,24H,1-3H3,(H,21,23,25)
InChIKeyJCDBSNGHKPVCDA-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.46
Rot. Bonds7

About 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 42770101) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID42770101
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)Nc2nnc(-c3ccccc3)s2)C(C)C)cc1
InChIInChI=1S/C20H22N4O3S2/c1-13(2)17(24-29(26,27)16-11-9-14(3)10-12-16)18(25)21-20-23-22-19(28-20)15-7-5-4-6-8-15/h4-13,17,24H,1-3H3,(H,21,23,25)
InChIKeyJCDBSNGHKPVCDA-UHFFFAOYSA-N
XLogP3.46
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 5084034
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 4564914
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 5243301
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 3594337
(2S)-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 7295056
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597
2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45006642
(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100855
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 5200620

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (CID 42770101) is 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is Cc1ccc(S(=O)(=O)NC(C(=O)Nc2nnc(-c3ccccc3)s2)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is JCDBSNGHKPVCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-13(2)17(24-29(26,27)16-11-9-14(3)10-12-16)18(25)21-20-23-22-19(28-20)15-7-5-4-6-8-15/h4-13,17,24H,1-3H3,(H,21,23,25).
What are the key properties of 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 430.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 42770101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).