3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide

C23H33N3O2S — CID 121334974

IUPAC3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H33N3O2S/c1-23(2,3)26-29(27,28)20-14-15-21(25-19-12-8-5-9-13-19)22(16-20)24-17-18-10-6-4-7-11-18/h4,6-7,10-11,14-16,19,24-26H,5,8-9,12-13,17H2,1-3H3
InChIKeySLSGRHVSXDADHU-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.12
Rot. Bonds7

About 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide

3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide (PubChem CID 121334974) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide
PubChem CID121334974
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H33N3O2S/c1-23(2,3)26-29(27,28)20-14-15-21(25-19-12-8-5-9-13-19)22(16-20)24-17-18-10-6-4-7-11-18/h4,6-7,10-11,14-16,19,24-26H,5,8-9,12-13,17H2,1-3H3
InChIKeySLSGRHVSXDADHU-UHFFFAOYSA-N
XLogP5.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide?
The IUPAC name of 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide (CID 121334974) is 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide.
What is the SMILES notation for 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide?
The canonical SMILES for 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide?
The InChIKey is SLSGRHVSXDADHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-23(2,3)26-29(27,28)20-14-15-21(25-19-12-8-5-9-13-19)22(16-20)24-17-18-10-6-4-7-11-18/h4,6-7,10-11,14-16,19,24-26H,5,8-9,12-13,17H2,1-3H3.
What are the key properties of 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide?
3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide has a molecular weight of 415.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-N-tert-butyl-4-(cyclohexylamino)benzenesulfonamide is sourced from PubChem (CID 121334974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).