N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide

C9H20N2O2S — CID 79673302

IUPACN-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCCCNC(C)C
InChIInChI=1S/C9H20N2O2S/c1-4-8-14(12,13)11-7-5-6-10-9(2)3/h4,9-11H,1,5-8H2,2-3H3
InChIKeyPNAXRTXHTUNYJW-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.48
Rot. Bonds8

About N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide

N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide (PubChem CID 79673302) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide
PubChem CID79673302
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC NameN-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCCCNC(C)C
InChIInChI=1S/C9H20N2O2S/c1-4-8-14(12,13)11-7-5-6-10-9(2)3/h4,9-11H,1,5-8H2,2-3H3
InChIKeyPNAXRTXHTUNYJW-UHFFFAOYSA-N
XLogP0.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide (CID 79673302) is N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NCCCNC(C)C.
What is the InChIKey of N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide?
The InChIKey is PNAXRTXHTUNYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-4-8-14(12,13)11-7-5-6-10-9(2)3/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide?
N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide has a molecular weight of 220.34 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propan-2-ylamino)propyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 79673302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).