N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide

C13H20N2O5S — CID 66108645

IUPACN-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)CCO)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N2O5S/c1-9(4-5-16)8-14-21(19,20)12-6-10(2)11(3)13(7-12)15(17)18/h6-7,9,14,16H,4-5,8H2,1-3H3
InChIKeyKWXRMEQNANVUAA-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.51
Rot. Bonds7

About N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide

N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 66108645) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID66108645
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)CCO)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N2O5S/c1-9(4-5-16)8-14-21(19,20)12-6-10(2)11(3)13(7-12)15(17)18/h6-7,9,14,16H,4-5,8H2,1-3H3
InChIKeyKWXRMEQNANVUAA-UHFFFAOYSA-N
XLogP1.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.51
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-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 66108645) is N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)CCO)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is KWXRMEQNANVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(4-5-16)8-14-21(19,20)12-6-10(2)11(3)13(7-12)15(17)18/h6-7,9,14,16H,4-5,8H2,1-3H3.
What are the key properties of N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 66108645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).