N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide

C12H18N2O6S — CID 107866679

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H18N2O6S/c1-3-12(7-15,8-16)13-21(19,20)11-5-4-10(14(17)18)6-9(11)2/h4-6,13,15-16H,3,7-8H2,1-2H3
InChIKeyYBMAHECSVDUALQ-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.31
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 107866679) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
PubChem CID107866679
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H18N2O6S/c1-3-12(7-15,8-16)13-21(19,20)11-5-4-10(14(17)18)6-9(11)2/h4-6,13,15-16H,3,7-8H2,1-2H3
InChIKeyYBMAHECSVDUALQ-UHFFFAOYSA-N
XLogP0.31
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.31
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'}

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
CID 65042718
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
CID 60526441
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide (CID 107866679) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is YBMAHECSVDUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-3-12(7-15,8-16)13-21(19,20)11-5-4-10(14(17)18)6-9(11)2/h4-6,13,15-16H,3,7-8H2,1-2H3.
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 107866679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).