(3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide

C16H21N3O4S — CID 10269393

IUPAC(3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide
SMILESCC[C@H](C)[C@@H](CC(=O)NO)NS(=O)(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O4S/c1-3-11(2)14(10-15(20)18-21)19-24(22,23)16-13-7-5-4-6-12(13)8-9-17-16/h4-9,11,14,19,21H,3,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1
InChIKeyKLJJDTDJUIEFHW-SMDDNHRTSA-N
MW351.43 g/mol
LogP1.82
Rot. Bonds7

About (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide

(3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide (PubChem CID 10269393) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide.

Molecular Properties

Compound Name(3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide
PubChem CID10269393
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide
SMILESCC[C@H](C)[C@@H](CC(=O)NO)NS(=O)(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O4S/c1-3-11(2)14(10-15(20)18-21)19-24(22,23)16-13-7-5-4-6-12(13)8-9-17-16/h4-9,11,14,19,21H,3,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1
InChIKeyKLJJDTDJUIEFHW-SMDDNHRTSA-N
XLogP1.82
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(4S)-N-hydroxy-4-methyl-3-(naphthalen-1-ylsulfonylamino)hexanamide
CID 10291533
2-isoquinolin-1-ylsulfonyl-N-propan-2-ylacetamide
CID 154766657
propan-2-yl isoquinoline-1-carboxylate
CID 57319572
isoquinoline-1-sulfonyl chloride;hydrochloride
CID 19796336
4-butan-2-yl-N-(isoquinolin-1-ylmethyl)benzenesulfonamide
CID 17428017
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
CID 27209739
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
3-methyl-2-(naphthalen-1-ylsulfonylamino)-N-(2-phenylethyl)pentanamide
CID 42703729
ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
CID 70696436
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]-N-naphthalen-1-ylacetamide
CID 126203847
azanium N-hydroxy-3-[4-(1-phenylethoxy)phenyl]butanamide
CID 19868724

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide?
The IUPAC name of (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide (CID 10269393) is (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide.
What is the SMILES notation for (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide?
The canonical SMILES for (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide is CC[C@H](C)[C@@H](CC(=O)NO)NS(=O)(=O)c1nccc2ccccc12.
What is the InChIKey of (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide?
The InChIKey is KLJJDTDJUIEFHW-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-11(2)14(10-15(20)18-21)19-24(22,23)16-13-7-5-4-6-12(13)8-9-17-16/h4-9,11,14,19,21H,3,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1.
What are the key properties of (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide?
(3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide has a molecular weight of 351.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-hydroxy-3-(isoquinolin-1-ylsulfonylamino)-4-methylhexanamide is sourced from PubChem (CID 10269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).