N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide

C19H33N3O3S — CID 139937566

IUPACN-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCNCCNC2CCCCC2)cc1
InChIInChI=1S/C19H33N3O3S/c1-25-18-9-11-19(12-10-18)26(23,24)22-14-6-5-13-20-15-16-21-17-7-3-2-4-8-17/h9-12,17,20-22H,2-8,13-16H2,1H3
InChIKeySHYAVTFLIYPMLP-UHFFFAOYSA-N
MW383.56 g/mol
LogP2.27
Rot. Bonds12

About N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide (PubChem CID 139937566) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide
PubChem CID139937566
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCNCCNC2CCCCC2)cc1
InChIInChI=1S/C19H33N3O3S/c1-25-18-9-11-19(12-10-18)26(23,24)22-14-6-5-13-20-15-16-21-17-7-3-2-4-8-17/h9-12,17,20-22H,2-8,13-16H2,1H3
InChIKeySHYAVTFLIYPMLP-UHFFFAOYSA-N
XLogP2.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-(trifluoromethoxy)benzenesulfonamide;dihydrochloride
CID 139937507
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-fluorobenzenesulfonamide
CID 139937499
N-[4-[2-(cyclooctylamino)ethylamino]butyl]naphthalene-2-sulfonamide
CID 139937805
N-cyclopentyl-6-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20967242
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[2-(cycloheptylamino)ethyl]-4-(2-ethoxyethoxy)benzenesulfonamide;hydrochloride
CID 119987301
N'-cyclohexyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810069
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
4-methoxy-N-(3-sulfanylpropyl)benzenesulfonamide
CID 15895607
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717595
N-[2-(cycloheptylamino)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 119620168
4-methoxy-N-[3-(2-oxocyclobutyl)propyl]benzenesulfonamide
CID 101413144

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide (CID 139937566) is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCCNCCNC2CCCCC2)cc1.
What is the InChIKey of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide?
The InChIKey is SHYAVTFLIYPMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-25-18-9-11-19(12-10-18)26(23,24)22-14-6-5-13-20-15-16-21-17-7-3-2-4-8-17/h9-12,17,20-22H,2-8,13-16H2,1H3.
What are the key properties of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide?
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide has a molecular weight of 383.56 g/mol, XLogP of 2.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 139937566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).