N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide

C21H35N3O6S — CID 22567734

IUPACN-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCCN(CCO)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H35N3O6S/c1-3-23(15-16-25)14-4-5-17-30-20-10-6-18(7-11-20)22(2)31(28,29)21-12-8-19(9-13-21)24(26)27/h8-9,12-13,18,20,25H,3-7,10-11,14-17H2,1-2H3
InChIKeyQHPYFISAQZPRNR-UHFFFAOYSA-N
MW457.59 g/mol
LogP2.64
Rot. Bonds13

About N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide

N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 22567734) has the molecular formula C21H35N3O6S and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID22567734
Molecular FormulaC21H35N3O6S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC NameN-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCCN(CCO)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H35N3O6S/c1-3-23(15-16-25)14-4-5-17-30-20-10-6-18(7-11-20)22(2)31(28,29)21-12-8-19(9-13-21)24(26)27/h8-9,12-13,18,20,25H,3-7,10-11,14-17H2,1-2H3
InChIKeyQHPYFISAQZPRNR-UHFFFAOYSA-N
XLogP2.64
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide (CID 22567734) is N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide is CCN(CCO)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is QHPYFISAQZPRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6S/c1-3-23(15-16-25)14-4-5-17-30-20-10-6-18(7-11-20)22(2)31(28,29)21-12-8-19(9-13-21)24(26)27/h8-9,12-13,18,20,25H,3-7,10-11,14-17H2,1-2H3.
What are the key properties of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 457.59 g/mol, XLogP of 2.64, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 22567734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).