4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide

C14H17BrN2O2S — CID 65481779

IUPAC4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
SMILESCC(C)(C#N)N(C1CC1)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrN2O2S/c1-14(2,10-16)17(12-5-6-12)20(18,19)13-7-3-11(9-15)4-8-13/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyJUEADCQHHYWXLT-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.04
Rot. Bonds5

About 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide

4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide (PubChem CID 65481779) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
PubChem CID65481779
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide
SMILESCC(C)(C#N)N(C1CC1)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrN2O2S/c1-14(2,10-16)17(12-5-6-12)20(18,19)13-7-3-11(9-15)4-8-13/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyJUEADCQHHYWXLT-UHFFFAOYSA-N
XLogP3.04
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide (CID 65481779) is 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide is CC(C)(C#N)N(C1CC1)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
The InChIKey is JUEADCQHHYWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-14(2,10-16)17(12-5-6-12)20(18,19)13-7-3-11(9-15)4-8-13/h3-4,7-8,12H,5-6,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide?
4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide has a molecular weight of 357.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-cyanopropan-2-yl)-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 65481779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).