3-(1-aminoethyl)-N-octylbenzenesulfonamide

C16H28N2O2S — CID 115569030

IUPAC3-(1-aminoethyl)-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cccc(C(C)N)c1
InChIInChI=1S/C16H28N2O2S/c1-3-4-5-6-7-8-12-18-21(19,20)16-11-9-10-15(13-16)14(2)17/h9-11,13-14,18H,3-8,12,17H2,1-2H3
InChIKeyRQNFCUSGJKNVDW-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.35
Rot. Bonds10

About 3-(1-aminoethyl)-N-octylbenzenesulfonamide

3-(1-aminoethyl)-N-octylbenzenesulfonamide (PubChem CID 115569030) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-octylbenzenesulfonamide
PubChem CID115569030
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-(1-aminoethyl)-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cccc(C(C)N)c1
InChIInChI=1S/C16H28N2O2S/c1-3-4-5-6-7-8-12-18-21(19,20)16-11-9-10-15(13-16)14(2)17/h9-11,13-14,18H,3-8,12,17H2,1-2H3
InChIKeyRQNFCUSGJKNVDW-UHFFFAOYSA-N
XLogP3.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
4-(1-aminoethyl)-N-pentylbenzenesulfonamide
CID 43095770
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
N-tridecylbenzenesulfonamide
CID 3514704
3-(1-aminoethyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 79360331
3-(1-aminoethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83143695
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63330176

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-octylbenzenesulfonamide?
The IUPAC name of 3-(1-aminoethyl)-N-octylbenzenesulfonamide (CID 115569030) is 3-(1-aminoethyl)-N-octylbenzenesulfonamide.
What is the SMILES notation for 3-(1-aminoethyl)-N-octylbenzenesulfonamide?
The canonical SMILES for 3-(1-aminoethyl)-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1cccc(C(C)N)c1.
What is the InChIKey of 3-(1-aminoethyl)-N-octylbenzenesulfonamide?
The InChIKey is RQNFCUSGJKNVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-3-4-5-6-7-8-12-18-21(19,20)16-11-9-10-15(13-16)14(2)17/h9-11,13-14,18H,3-8,12,17H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-N-octylbenzenesulfonamide?
3-(1-aminoethyl)-N-octylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-octylbenzenesulfonamide is sourced from PubChem (CID 115569030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).