(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

C14H16BrN3O3S2 — CID 51658759

IUPAC(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)[C@H](C)S(=O)(=O)Cc2cccc(Br)c2)s1
InChIInChI=1S/C14H16BrN3O3S2/c1-3-12-17-18-14(22-12)16-13(19)9(2)23(20,21)8-10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H,16,18,19)/t9-/m0/s1
InChIKeyDDKKDINDIKMDQW-VIFPVBQESA-N
MW418.34 g/mol
LogP2.81
Rot. Bonds6

About (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 51658759) has the molecular formula C14H16BrN3O3S2 and a molecular weight of 418.34 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID51658759
Molecular FormulaC14H16BrN3O3S2
Molecular Weight418.34 g/mol
Exact Mass416.98
IUPAC Name(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)[C@H](C)S(=O)(=O)Cc2cccc(Br)c2)s1
InChIInChI=1S/C14H16BrN3O3S2/c1-3-12-17-18-14(22-12)16-13(19)9(2)23(20,21)8-10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H,16,18,19)/t9-/m0/s1
InChIKeyDDKKDINDIKMDQW-VIFPVBQESA-N
XLogP2.81
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 47031717
2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide
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(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
CID 52504520
N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide
CID 86926198
2-(4-bromo-2,6-dimethylphenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54787321
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
CID 107641494
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 4786599
2-(3-chlorophenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2933213
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-propan-2-yloxybenzamide
CID 54787300
(2R)-2-(3-benzoylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 1019431
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 874241
2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 41376306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (CID 51658759) is (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1nnc(NC(=O)[C@H](C)S(=O)(=O)Cc2cccc(Br)c2)s1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DDKKDINDIKMDQW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrN3O3S2/c1-3-12-17-18-14(22-12)16-13(19)9(2)23(20,21)8-10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H,16,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 418.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 51658759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).