N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C12H18N2O5S — CID 115477818

IUPACN-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC(C)CCO)c1C
InChIInChI=1S/C12H18N2O5S/c1-8-6-11(14(16)17)7-12(10(8)3)20(18,19)13-9(2)4-5-15/h6-7,9,13,15H,4-5H2,1-3H3
InChIKeyFGCQMGMBQZOPHY-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.26
Rot. Bonds6

About N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 115477818) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID115477818
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC(C)CCO)c1C
InChIInChI=1S/C12H18N2O5S/c1-8-6-11(14(16)17)7-12(10(8)3)20(18,19)13-9(2)4-5-15/h6-7,9,13,15H,4-5H2,1-3H3
InChIKeyFGCQMGMBQZOPHY-UHFFFAOYSA-N
XLogP1.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
4-amino-N-(4-hydroxybutan-2-yl)-2-methylbenzenesulfonamide
CID 83177341
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 115477818) is N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC(C)CCO)c1C.
What is the InChIKey of N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is FGCQMGMBQZOPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-6-11(14(16)17)7-12(10(8)3)20(18,19)13-9(2)4-5-15/h6-7,9,13,15H,4-5H2,1-3H3.
What are the key properties of N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115477818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).