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

C23H28N4O3S2 — CID 5084034

IUPAC2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C23H28N4O3S2/c1-15(2)19(27-32(29,30)18-13-11-17(12-14-18)23(3,4)5)20(28)24-22-26-25-21(31-22)16-9-7-6-8-10-16/h6-15,19,27H,1-5H3,(H,24,26,28)
InChIKeyYENXALKKLVVKQF-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.44
Rot. Bonds7

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

2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 5084034) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID5084034
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)C(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C23H28N4O3S2/c1-15(2)19(27-32(29,30)18-13-11-17(12-14-18)23(3,4)5)20(28)24-22-26-25-21(31-22)16-9-7-6-8-10-16/h6-15,19,27H,1-5H3,(H,24,26,28)
InChIKeyYENXALKKLVVKQF-UHFFFAOYSA-N
XLogP4.44
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 5243301
(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100855
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 3594337
(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 35568353
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 4564914
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
(2S)-2-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7092310
(2R)-2-(benzenesulfonamido)-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 2118573
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020450
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (CID 5084034) is 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is CC(C)C(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is YENXALKKLVVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-15(2)19(27-32(29,30)18-13-11-17(12-14-18)23(3,4)5)20(28)24-22-26-25-21(31-22)16-9-7-6-8-10-16/h6-15,19,27H,1-5H3,(H,24,26,28).
What are the key properties of 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 472.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 5084034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).