N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide

C23H39N3O5S — CID 70021656

IUPACN-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide
SMILESCCCCCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H39N3O5S/c1-4-5-6-17-24(2)18-7-8-19-31-22-13-9-20(10-14-22)25(3)32(29,30)23-15-11-21(12-16-23)26(27)28/h11-12,15-16,20,22H,4-10,13-14,17-19H2,1-3H3
InChIKeyXAFPYTCBNIKOHL-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.45
Rot. Bonds14

About N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide

N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide (PubChem CID 70021656) has the molecular formula C23H39N3O5S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide
PubChem CID70021656
Molecular FormulaC23H39N3O5S
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC NameN-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide
SMILESCCCCCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H39N3O5S/c1-4-5-6-17-24(2)18-7-8-19-31-22-13-9-20(10-14-22)25(3)32(29,30)23-15-11-21(12-16-23)26(27)28/h11-12,15-16,20,22H,4-10,13-14,17-19H2,1-3H3
InChIKeyXAFPYTCBNIKOHL-UHFFFAOYSA-N
XLogP4.45
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-bromo-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022526
4-chloro-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022140
N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide
CID 22567734
N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide
CID 70020974
N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 70021096
4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide
CID 22567660
2-[[[methyl-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]furan
CID 70022041
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567635
N-methyl-4-[6-[methyl(pentyl)amino]hexoxy]cyclohexan-1-amine
CID 70021761
(4-chlorophenyl) N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]carbamate
CID 70021465

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide (CID 70021656) is N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide is CCCCCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide?
The InChIKey is XAFPYTCBNIKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5S/c1-4-5-6-17-24(2)18-7-8-19-31-22-13-9-20(10-14-22)25(3)32(29,30)23-15-11-21(12-16-23)26(27)28/h11-12,15-16,20,22H,4-10,13-14,17-19H2,1-3H3.
What are the key properties of N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide?
N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide has a molecular weight of 469.65 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-[methyl(pentyl)amino]butoxy]cyclohexyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 70021656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).