3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide

C23H33N3O2S — CID 121334920

IUPAC3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2CCCCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H33N3O2S/c1-2-25-29(27,28)21-15-16-22(26-20-13-9-4-3-5-10-14-20)23(17-21)24-18-19-11-7-6-8-12-19/h6-8,11-12,15-17,20,24-26H,2-5,9-10,13-14,18H2,1H3
InChIKeyAWBAMXNGAVBSBB-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.12
Rot. Bonds8

About 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide

3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide (PubChem CID 121334920) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide
PubChem CID121334920
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC2CCCCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H33N3O2S/c1-2-25-29(27,28)21-15-16-22(26-20-13-9-4-3-5-10-14-20)23(17-21)24-18-19-11-7-6-8-12-19/h6-8,11-12,15-17,20,24-26H,2-5,9-10,13-14,18H2,1H3
InChIKeyAWBAMXNGAVBSBB-UHFFFAOYSA-N
XLogP5.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide?
The IUPAC name of 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide (CID 121334920) is 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(NC2CCCCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide?
The InChIKey is AWBAMXNGAVBSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-2-25-29(27,28)21-15-16-22(26-20-13-9-4-3-5-10-14-20)23(17-21)24-18-19-11-7-6-8-12-19/h6-8,11-12,15-17,20,24-26H,2-5,9-10,13-14,18H2,1H3.
What are the key properties of 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide?
3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide has a molecular weight of 415.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(cyclooctylamino)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 121334920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).