3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide

C9H20N6O2S — CID 114140776

IUPAC3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC(C)c1nn[nH]n1
InChIInChI=1S/C9H20N6O2S/c1-3-5-10-6-4-7-18(16,17)13-8(2)9-11-14-15-12-9/h8,10,13H,3-7H2,1-2H3,(H,11,12,14,15)
InChIKeyPYNAUFDRKVJTHI-UHFFFAOYSA-N
MW276.37 g/mol
LogP-0.43
Rot. Bonds9

About 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide

3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide (PubChem CID 114140776) has the molecular formula C9H20N6O2S and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide
PubChem CID114140776
Molecular FormulaC9H20N6O2S
Molecular Weight276.37 g/mol
Exact Mass276.14
IUPAC Name3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC(C)c1nn[nH]n1
InChIInChI=1S/C9H20N6O2S/c1-3-5-10-6-4-7-18(16,17)13-8(2)9-11-14-15-12-9/h8,10,13H,3-7H2,1-2H3,(H,11,12,14,15)
InChIKeyPYNAUFDRKVJTHI-UHFFFAOYSA-N
XLogP-0.43
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide
CID 106051367
2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]ethanesulfonamide
CID 107651825
4-(propylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 106051386
2-(propylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106051327
N-[1-(2H-tetrazol-5-yl)ethyl]dodecan-1-amine
CID 71211357
N-[1-(dimethylamino)propan-2-yl]-3-(propylamino)propane-1-sulfonamide
CID 106074272
1-(methylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-2-sulfonamide
CID 106051381
N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 106031101
1-[4-(methylaminomethyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]methanesulfonamide
CID 106051448
N-[4-(dimethylamino)butan-2-yl]-3-(propylamino)propane-1-sulfonamide
CID 106054820
3-(ethylamino)-N-(1-methylsulfanylpropan-2-yl)propane-1-sulfonamide
CID 106079659
3-propan-2-ylsulfonyl-N-propylpropan-1-amine
CID 64675616

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide (CID 114140776) is 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide is CCCNCCCS(=O)(=O)NC(C)c1nn[nH]n1.
What is the InChIKey of 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide?
The InChIKey is PYNAUFDRKVJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N6O2S/c1-3-5-10-6-4-7-18(16,17)13-8(2)9-11-14-15-12-9/h8,10,13H,3-7H2,1-2H3,(H,11,12,14,15).
What are the key properties of 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide?
3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide has a molecular weight of 276.37 g/mol, XLogP of -0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-N-[1-(2H-tetrazol-5-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 114140776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).