1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide

C11H12BrN5O2S — CID 83092790

IUPAC1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide
SMILESO=S(=O)(CBr)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C11H12BrN5O2S/c12-7-20(18,19)14-9-3-1-2-8(6-9)11-13-15-16-17(11)10-4-5-10/h1-3,6,10,14H,4-5,7H2
InChIKeyLONIOTXUQDMDCS-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.77
Rot. Bonds5

About 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide

1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide (PubChem CID 83092790) has the molecular formula C11H12BrN5O2S and a molecular weight of 358.22 g/mol. Its IUPAC name is 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide
PubChem CID83092790
Molecular FormulaC11H12BrN5O2S
Molecular Weight358.22 g/mol
Exact Mass356.99
IUPAC Name1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide
SMILESO=S(=O)(CBr)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C11H12BrN5O2S/c12-7-20(18,19)14-9-3-1-2-8(6-9)11-13-15-16-17(11)10-4-5-10/h1-3,6,10,14H,4-5,7H2
InChIKeyLONIOTXUQDMDCS-UHFFFAOYSA-N
XLogP1.77
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]methanesulfonamide
CID 83092605
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
1-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 24604699
2-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4,6-difluorobenzenesulfonamide
CID 25335046
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
N-carbamoyl-2-[3-(1-cyclopropyltetrazol-5-yl)anilino]acetamide
CID 25332248
(2S)-2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 119699673
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811
4-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]butanamide
CID 63309384
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methylpropanamide
CID 61265856
(2S)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 119276607
3-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949263

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide (CID 83092790) is 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide is O=S(=O)(CBr)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide?
The InChIKey is LONIOTXUQDMDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2S/c12-7-20(18,19)14-9-3-1-2-8(6-9)11-13-15-16-17(11)10-4-5-10/h1-3,6,10,14H,4-5,7H2.
What are the key properties of 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide?
1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide has a molecular weight of 358.22 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 83092790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).