4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide

C21H30N4O3S — CID 139392929

IUPAC4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C21H30N4O3S/c1-28-14-13-24-29(26,27)19-7-8-20(25-18-5-3-2-4-6-18)21(15-19)23-16-17-9-11-22-12-10-17/h7-12,15,18,23-25H,2-6,13-14,16H2,1H3
InChIKeyRDTLNLOLCRRLSB-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.36
Rot. Bonds10

About 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide

4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 139392929) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID139392929
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C21H30N4O3S/c1-28-14-13-24-29(26,27)19-7-8-20(25-18-5-3-2-4-6-18)21(15-19)23-16-17-9-11-22-12-10-17/h7-12,15,18,23-25H,2-6,13-14,16H2,1H3
InChIKeyRDTLNLOLCRRLSB-UHFFFAOYSA-N
XLogP3.36
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334948
4-(cyclohexylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334951
4-(cyclopentylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334959
4-(2-adamantylamino)-N-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334962
4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334968
4-(2-adamantylamino)-N-tert-butyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334971
4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334980
4-(2-adamantylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334981
N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334993
4-(cyclohexylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 121334994
4-(cyclohexylamino)-N-(2-morpholin-4-ylethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 139391293
4-(cyclohexylamino)-N-[2-(methylamino)ethyl]-3-(pyridin-4-ylmethylamino)benzenesulfonamide;hydrochloride
CID 145952551

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 139392929) is 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1.
What is the InChIKey of 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is RDTLNLOLCRRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-28-14-13-24-29(26,27)19-7-8-20(25-18-5-3-2-4-6-18)21(15-19)23-16-17-9-11-22-12-10-17/h7-12,15,18,23-25H,2-6,13-14,16H2,1H3.
What are the key properties of 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 139392929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).