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

C24H22N6O4S2 — CID 170555414

IUPAC(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
SMILESO=C(NO)[C@H](Cc1c[nH]c2ccccc12)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1
InChIInChI=1S/C24H22N6O4S2/c31-24(28-32)21(12-17-13-25-20-9-5-4-8-19(17)20)30-15-18(27-29-30)14-26-36(33,34)23-11-10-22(35-23)16-6-2-1-3-7-16/h1-11,13,15,21,25-26,32H,12,14H2,(H,28,31)/t21-/m0/s1
InChIKeyNCPDAYHQFMZRSX-NRFANRHFSA-N
MW522.61 g/mol
LogP3.26
Rot. Bonds9

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

(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (PubChem CID 170555414) has the molecular formula C24H22N6O4S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
PubChem CID170555414
Molecular FormulaC24H22N6O4S2
Molecular Weight522.61 g/mol
Exact Mass522.11
IUPAC Name(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
SMILESO=C(NO)[C@H](Cc1c[nH]c2ccccc12)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1
InChIInChI=1S/C24H22N6O4S2/c31-24(28-32)21(12-17-13-25-20-9-5-4-8-19(17)20)30-15-18(27-29-30)14-26-36(33,34)23-11-10-22(35-23)16-6-2-1-3-7-16/h1-11,13,15,21,25-26,32H,12,14H2,(H,28,31)/t21-/m0/s1
InChIKeyNCPDAYHQFMZRSX-NRFANRHFSA-N
XLogP3.26
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.26
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The IUPAC name of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (CID 170555414) is (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is O=C(NO)[C@H](Cc1c[nH]c2ccccc12)n1cc(CNS(=O)(=O)c2ccc(-c3ccccc3)s2)nn1.
What is the InChIKey of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The InChIKey is NCPDAYHQFMZRSX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N6O4S2/c31-24(28-32)21(12-17-13-25-20-9-5-4-8-19(17)20)30-15-18(27-29-30)14-26-36(33,34)23-11-10-22(35-23)16-6-2-1-3-7-16/h1-11,13,15,21,25-26,32H,12,14H2,(H,28,31)/t21-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide has a molecular weight of 522.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is sourced from PubChem (CID 170555414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).