(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C15H17F3N4O4S2 — CID 55938392

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2nnc(C(F)(F)F)s2)C(C)C)cc1
InChIInChI=1S/C15H17F3N4O4S2/c1-8(2)11(12(23)19-14-21-20-13(27-14)15(16,17)18)22-28(24,25)10-6-4-9(26-3)5-7-10/h4-8,11,22H,1-3H3,(H,19,21,23)/t11-/m0/s1
InChIKeyURZPBAYSYBMVNB-NSHDSACASA-N
MW438.45 g/mol
LogP2.51
Rot. Bonds7

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 55938392) has the molecular formula C15H17F3N4O4S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID55938392
Molecular FormulaC15H17F3N4O4S2
Molecular Weight438.45 g/mol
Exact Mass438.06
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2nnc(C(F)(F)F)s2)C(C)C)cc1
InChIInChI=1S/C15H17F3N4O4S2/c1-8(2)11(12(23)19-14-21-20-13(27-14)15(16,17)18)22-28(24,25)10-6-4-9(26-3)5-7-10/h4-8,11,22H,1-3H3,(H,19,21,23)/t11-/m0/s1
InChIKeyURZPBAYSYBMVNB-NSHDSACASA-N
XLogP2.51
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 55938392) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2nnc(C(F)(F)F)s2)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is URZPBAYSYBMVNB-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F3N4O4S2/c1-8(2)11(12(23)19-14-21-20-13(27-14)15(16,17)18)22-28(24,25)10-6-4-9(26-3)5-7-10/h4-8,11,22H,1-3H3,(H,19,21,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 438.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 55938392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).