N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide

C22H32N4O2S — CID 121334993

IUPACN-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C22H32N4O2S/c1-22(2,3)26-29(27,28)19-9-10-20(25-18-7-5-4-6-8-18)21(15-19)24-16-17-11-13-23-14-12-17/h9-15,18,24-26H,4-8,16H2,1-3H3
InChIKeyLUPJACSLHHJFMT-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.52
Rot. Bonds7

About N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide

N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121334993) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
PubChem CID121334993
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1
InChIInChI=1S/C22H32N4O2S/c1-22(2,3)26-29(27,28)19-9-10-20(25-18-7-5-4-6-8-18)21(15-19)24-16-17-11-13-23-14-12-17/h9-15,18,24-26H,4-8,16H2,1-3H3
InChIKeyLUPJACSLHHJFMT-UHFFFAOYSA-N
XLogP4.52
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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 N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide (CID 121334993) is N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1.
What is the InChIKey of N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is LUPJACSLHHJFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-22(2,3)26-29(27,28)19-9-10-20(25-18-7-5-4-6-8-18)21(15-19)24-16-17-11-13-23-14-12-17/h9-15,18,24-26H,4-8,16H2,1-3H3.
What are the key properties of N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide?
N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121334993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).