N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide

C12H29N3O2S — CID 114139014

IUPACN-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCCN(CC)CC
InChIInChI=1S/C12H29N3O2S/c1-4-8-13-9-7-12-18(16,17)14-10-11-15(5-2)6-3/h13-14H,4-12H2,1-3H3
InChIKeyNLJVWBKLNBDOCC-UHFFFAOYSA-N
MW279.45 g/mol
LogP0.64
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide

N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide (PubChem CID 114139014) has the molecular formula C12H29N3O2S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide
PubChem CID114139014
Molecular FormulaC12H29N3O2S
Molecular Weight279.45 g/mol
Exact Mass279.20
IUPAC NameN-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NCCN(CC)CC
InChIInChI=1S/C12H29N3O2S/c1-4-8-13-9-7-12-18(16,17)14-10-11-15(5-2)6-3/h13-14H,4-12H2,1-3H3
InChIKeyNLJVWBKLNBDOCC-UHFFFAOYSA-N
XLogP0.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-3-(methylamino)propane-1-sulfonamide
CID 106034847
3-(cyclopropylamino)-N-[2-(diethylamino)ethyl]propane-1-sulfonamide
CID 114139088
N-[2-(propylamino)ethyl]butane-1-sulfonamide
CID 62663882
4-chloro-N-[2-[ethyl(propyl)amino]ethyl]butane-1-sulfonamide
CID 105055855
N-(3-methyl-2-propan-2-ylbutyl)-3-(propylamino)propane-1-sulfonamide
CID 102915713
3-(ethylamino)-N-[2-[methyl(propan-2-yl)amino]ethyl]propane-1-sulfonamide
CID 114141000
N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide
CID 158628684
2-(ethylsulfonylamino)-N-[2-(propylamino)ethyl]ethanesulfonamide
CID 120716053
N'-butyl-N'-ethyl-N-propylethane-1,2-diamine
CID 61386883
N-docosyl-N',N'-diethylethane-1,2-diamine
CID 154021468
N'-butyl-N'-ethyl-N-propylpropane-1,3-diamine
CID 61386892
N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide
CID 106054820

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide (CID 114139014) is N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NCCN(CC)CC.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide?
The InChIKey is NLJVWBKLNBDOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O2S/c1-4-8-13-9-7-12-18(16,17)14-10-11-15(5-2)6-3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide?
N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide has a molecular weight of 279.45 g/mol, XLogP of 0.64, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 114139014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).