4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

C21H28N4O2S — CID 121334980

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2CC3CCC2C3)c(NCc2ccncc2)c1
InChIInChI=1S/C21H28N4O2S/c1-2-24-28(26,27)18-5-6-19(25-20-12-16-3-4-17(20)11-16)21(13-18)23-14-15-7-9-22-10-8-15/h5-10,13,16-17,20,23-25H,2-4,11-12,14H2,1H3
InChIKeyUBDSBGLRCKBYMZ-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.59
Rot. Bonds8

About 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide

4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121334980) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID121334980
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2CC3CCC2C3)c(NCc2ccncc2)c1
InChIInChI=1S/C21H28N4O2S/c1-2-24-28(26,27)18-5-6-19(25-20-12-16-3-4-17(20)11-16)21(13-18)23-14-15-7-9-22-10-8-15/h5-10,13,16-17,20,23-25H,2-4,11-12,14H2,1H3
InChIKeyUBDSBGLRCKBYMZ-UHFFFAOYSA-N
XLogP3.59
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 121334980) is 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is CCNS(=O)(=O)c1ccc(NC2CC3CCC2C3)c(NCc2ccncc2)c1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is UBDSBGLRCKBYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-2-24-28(26,27)18-5-6-19(25-20-12-16-3-4-17(20)11-16)21(13-18)23-14-15-7-9-22-10-8-15/h5-10,13,16-17,20,23-25H,2-4,11-12,14H2,1H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 400.55 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-N-ethyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).