4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

C22H32N4O2S — CID 121334968

IUPAC4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2CCCCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C22H32N4O2S/c1-2-25-29(27,28)20-10-11-21(26-19-8-6-4-3-5-7-9-19)22(16-20)24-17-18-12-14-23-15-13-18/h10-16,19,24-26H,2-9,17H2,1H3
InChIKeyDSQXIJJJQGMDDG-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.52
Rot. Bonds8

About 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121334968) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID121334968
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2CCCCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C22H32N4O2S/c1-2-25-29(27,28)20-10-11-21(26-19-8-6-4-3-5-7-9-19)22(16-20)24-17-18-12-14-23-15-13-18/h10-16,19,24-26H,2-9,17H2,1H3
InChIKeyDSQXIJJJQGMDDG-UHFFFAOYSA-N
XLogP4.52
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 121334968) is 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is CCNS(=O)(=O)c1ccc(NC2CCCCCCC2)c(NCc2ccncc2)c1.
What is the InChIKey of 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is DSQXIJJJQGMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-2-25-29(27,28)20-10-11-21(26-19-8-6-4-3-5-7-9-19)22(16-20)24-17-18-12-14-23-15-13-18/h10-16,19,24-26H,2-9,17H2,1H3.
What are the key properties of 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121334968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).