N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide

C12H14N2O6S — CID 53253357

IUPACN-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
SMILESC#C[C@](C)(O)[C@@H](CO)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6S/c1-3-12(2,16)11(8-15)13-21(19,20)10-7-5-4-6-9(10)14(17)18/h1,4-7,11,13,15-16H,8H2,2H3/t11-,12+/m1/s1
InChIKeySTKBXTYXLHGYLR-NEPJUHHUSA-N
MW314.32 g/mol
LogP-0.38
Rot. Bonds6

About N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide

N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 53253357) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
PubChem CID53253357
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC NameN-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
SMILESC#C[C@](C)(O)[C@@H](CO)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6S/c1-3-12(2,16)11(8-15)13-21(19,20)10-7-5-4-6-9(10)14(17)18/h1,4-7,11,13,15-16H,8H2,2H3/t11-,12+/m1/s1
InChIKeySTKBXTYXLHGYLR-NEPJUHHUSA-N
XLogP-0.38
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide 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)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 102047336
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999444

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide (CID 53253357) is N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide is C#C[C@](C)(O)[C@@H](CO)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is STKBXTYXLHGYLR-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-3-12(2,16)11(8-15)13-21(19,20)10-7-5-4-6-9(10)14(17)18/h1,4-7,11,13,15-16H,8H2,2H3/t11-,12+/m1/s1.
What are the key properties of N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide?
N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 314.32 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 53253357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).