(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide

C24H21N5O4S2 — CID 169148420

IUPAC(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
SMILESC#Cc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1
InChIInChI=1S/C24H21N5O4S2/c1-2-17-8-10-18(11-9-17)14-21(24(30)27-31)29-16-20(26-28-29)15-25-35(32,33)23-13-12-22(34-23)19-6-4-3-5-7-19/h1,3-13,16,21,25,31H,14-15H2,(H,27,30)/t21-/m0/s1
InChIKeyGNRYGLXPVKEJQU-NRFANRHFSA-N
MW507.60 g/mol
LogP2.76
Rot. Bonds9

About (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide

(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (PubChem CID 169148420) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
PubChem CID169148420
Molecular FormulaC24H21N5O4S2
Molecular Weight507.60 g/mol
Exact Mass507.10
IUPAC Name(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
SMILESC#Cc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1
InChIInChI=1S/C24H21N5O4S2/c1-2-17-8-10-18(11-9-17)14-21(24(30)27-31)29-16-20(26-28-29)15-25-35(32,33)23-13-12-22(34-23)19-6-4-3-5-7-19/h1,3-13,16,21,25,31H,14-15H2,(H,27,30)/t21-/m0/s1
InChIKeyGNRYGLXPVKEJQU-NRFANRHFSA-N
XLogP2.76
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 175485866
4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
CID 174220085
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883532
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883513
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide
CID 175485890
N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide
CID 171403044
(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
CID 174220600
(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 175485909
5-phenyl-N-prop-2-ynylthiophene-2-sulfonamide
CID 170206165
methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
CID 176883517
5-(4-acetylphenyl)-N-benzylthiophene-2-sulfonamide
CID 53467494

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The IUPAC name of (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (CID 169148420) is (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The canonical SMILES for (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is C#Cc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)s3)nn2)cc1.
What is the InChIKey of (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The InChIKey is GNRYGLXPVKEJQU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N5O4S2/c1-2-17-8-10-18(11-9-17)14-21(24(30)27-31)29-16-20(26-28-29)15-25-35(32,33)23-13-12-22(34-23)19-6-4-3-5-7-19/h1,3-13,16,21,25,31H,14-15H2,(H,27,30)/t21-/m0/s1.
What are the key properties of (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide has a molecular weight of 507.60 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is sourced from PubChem (CID 169148420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).