4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide

C6H12ClN5O2S — CID 116816380

IUPAC4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide
SMILESCn1nnc(NS(=O)(=O)CCCCCl)n1
InChIInChI=1S/C6H12ClN5O2S/c1-12-9-6(8-11-12)10-15(13,14)5-3-2-4-7/h2-5H2,1H3,(H,9,10)
InChIKeyJJBPITXOJXGJKG-UHFFFAOYSA-N
MW253.71 g/mol
LogP-0.03
Rot. Bonds6

About 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide

4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide (PubChem CID 116816380) has the molecular formula C6H12ClN5O2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide
PubChem CID116816380
Molecular FormulaC6H12ClN5O2S
Molecular Weight253.71 g/mol
Exact Mass253.04
IUPAC Name4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide
SMILESCn1nnc(NS(=O)(=O)CCCCCl)n1
InChIInChI=1S/C6H12ClN5O2S/c1-12-9-6(8-11-12)10-15(13,14)5-3-2-4-7/h2-5H2,1H3,(H,9,10)
InChIKeyJJBPITXOJXGJKG-UHFFFAOYSA-N
XLogP-0.03
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide (CID 116816380) is 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide is Cn1nnc(NS(=O)(=O)CCCCCl)n1.
What is the InChIKey of 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide?
The InChIKey is JJBPITXOJXGJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN5O2S/c1-12-9-6(8-11-12)10-15(13,14)5-3-2-4-7/h2-5H2,1H3,(H,9,10).
What are the key properties of 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide?
4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide has a molecular weight of 253.71 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyltetrazol-5-yl)butane-1-sulfonamide is sourced from PubChem (CID 116816380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).