3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide

C12H22N2O2S2 — CID 54972108

IUPAC3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCCc1ccsc1
InChIInChI=1S/C12H22N2O2S2/c1-11(2)13-6-3-9-18(15,16)14-7-4-12-5-8-17-10-12/h5,8,10-11,13-14H,3-4,6-7,9H2,1-2H3
InChIKeyWVGWPNKBEKMLHB-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.60
Rot. Bonds9

About 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide

3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide (PubChem CID 54972108) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide
PubChem CID54972108
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCCc1ccsc1
InChIInChI=1S/C12H22N2O2S2/c1-11(2)13-6-3-9-18(15,16)14-7-4-12-5-8-17-10-12/h5,8,10-11,13-14H,3-4,6-7,9H2,1-2H3
InChIKeyWVGWPNKBEKMLHB-UHFFFAOYSA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.60
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

2-hydroxy-N-(2-thiophen-3-ylethyl)ethanesulfonamide
CID 79589134
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
2-(propylamino)-N-(2-thiophen-3-ylethyl)ethanesulfonamide
CID 114140725
N-[2-(furan-2-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972457
3-(methylamino)-N-(1-thiophen-3-ylpropan-2-yl)propane-1-sulfonamide
CID 106053228
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114184201
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
N-[3-(thiophen-3-ylmethylamino)propyl]ethanesulfonamide
CID 115598596
N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 106013665
1-[3-(aminomethyl)phenyl]-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 106049833
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
1-piperidin-3-yl-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 54972057

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide?
The IUPAC name of 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide (CID 54972108) is 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide?
The canonical SMILES for 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)NCCc1ccsc1.
What is the InChIKey of 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide?
The InChIKey is WVGWPNKBEKMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-11(2)13-6-3-9-18(15,16)14-7-4-12-5-8-17-10-12/h5,8,10-11,13-14H,3-4,6-7,9H2,1-2H3.
What are the key properties of 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide?
3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide has a molecular weight of 290.45 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide is sourced from PubChem (CID 54972108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).