N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide

C13H18N2O5S — CID 166438438

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)(C)CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5S/c1-4-9-14(13(2,3)10-16)21(19,20)12-7-5-11(6-8-12)15(17)18/h4-8,16H,1,9-10H2,2-3H3
InChIKeyFETIINWXDPJKSH-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.54
Rot. Bonds7

About N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 166438438) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID166438438
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)(C)CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5S/c1-4-9-14(13(2,3)10-16)21(19,20)12-7-5-11(6-8-12)15(17)18/h4-8,16H,1,9-10H2,2-3H3
InChIKeyFETIINWXDPJKSH-UHFFFAOYSA-N
XLogP1.54
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide 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

N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
N-buta-2,3-dienyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 25229300
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 166438438) is N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)(C)CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FETIINWXDPJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-9-14(13(2,3)10-16)21(19,20)12-7-5-11(6-8-12)15(17)18/h4-8,16H,1,9-10H2,2-3H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 166438438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).