N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide

C26H26N4O9S2 — CID 54310983

IUPACN-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](CCCN3C(=O)c4ccccc4S3(=O)=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C26H26N4O9S2/c1-39-19-12-8-17(9-13-19)24(31)27-18-10-14-20(15-11-18)40(35,36)29-22(25(32)28-34)6-4-16-30-26(33)21-5-2-3-7-23(21)41(30,37)38/h2-3,5,7-15,22,29,34H,4,6,16H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeySKWAFQFJZBIEKR-JOCHJYFZSA-N
MW602.65 g/mol
LogP1.72
Rot. Bonds11

About N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide

N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide (PubChem CID 54310983) has the molecular formula C26H26N4O9S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide
PubChem CID54310983
Molecular FormulaC26H26N4O9S2
Molecular Weight602.65 g/mol
Exact Mass602.11
IUPAC NameN-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](CCCN3C(=O)c4ccccc4S3(=O)=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C26H26N4O9S2/c1-39-19-12-8-17(9-13-19)24(31)27-18-10-14-20(15-11-18)40(35,36)29-22(25(32)28-34)6-4-16-30-26(33)21-5-2-3-7-23(21)41(30,37)38/h2-3,5,7-15,22,29,34H,4,6,16H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeySKWAFQFJZBIEKR-JOCHJYFZSA-N
XLogP1.72
TPSA188.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
N-(4-methoxyphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 25400706
4-(2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanamide
CID 18753506
(2R)-5-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]pentanamide
CID 10229563
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
CID 22644906
2-[(4-methoxyphenyl)sulfonylsulfanylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 23523719
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
N-(4-methoxyphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368424
4-(ethylsulfamoyl)-N-(4-methoxyphenyl)benzamide
CID 9411925
N-[4-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]sulfamoyl]phenyl]-4-pentylbenzamide
CID 18425188
4-[4-(benzylsulfamoyl)phenyl]-N-(4-methoxyphenyl)benzamide
CID 46385858

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide (CID 54310983) is N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](CCCN3C(=O)c4ccccc4S3(=O)=O)C(=O)NO)cc2)cc1.
What is the InChIKey of N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide?
The InChIKey is SKWAFQFJZBIEKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N4O9S2/c1-39-19-12-8-17(9-13-19)24(31)27-18-10-14-20(15-11-18)40(35,36)29-22(25(32)28-34)6-4-16-30-26(33)21-5-2-3-7-23(21)41(30,37)38/h2-3,5,7-15,22,29,34H,4,6,16H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1.
What are the key properties of N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide?
N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide has a molecular weight of 602.65 g/mol, XLogP of 1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-1-(hydroxyamino)-1-oxo-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pentan-2-yl]sulfamoyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 54310983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).