N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide

C13H20N2O5S — CID 61448426

IUPACN-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S/c1-3-4-8-14(9-10-16)21(19,20)13-11(2)6-5-7-12(13)15(17)18/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyZWTAKDUKEFZISL-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.69
Rot. Bonds8

About N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide

N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 61448426) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID61448426
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S/c1-3-4-8-14(9-10-16)21(19,20)13-11(2)6-5-7-12(13)15(17)18/h5-7,16H,3-4,8-10H2,1-2H3
InChIKeyZWTAKDUKEFZISL-UHFFFAOYSA-N
XLogP1.69
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide (CID 61448426) is N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide is CCCCN(CCO)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is ZWTAKDUKEFZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-4-8-14(9-10-16)21(19,20)13-11(2)6-5-7-12(13)15(17)18/h5-7,16H,3-4,8-10H2,1-2H3.
What are the key properties of N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide?
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 61448426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).